Full name | N6-threonylcarbamoyladenosine |
IUPAC name | 2-amino-N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoyl]-3-hydroxybutanamide |
Short name | t6A |
MODOMICS code new | 2000000062A |
MODOMICS code | 62A |
Synonyms |
SCHEMBL453952
|
Nature of the modified residue | Natural |
RNAMods code | 6 |
Residue unique ID | 130 |
Found in RNA | Yes |
Related nucleotides | 231 |
Enzymes |
Bud23 (Saccharomyces cerevisiae) Bud32 (Saccharomyces cerevisiae) Sua5 (Saccharomyces cerevisiae) TsaD (Escherichia coli) |
Found in phylogeny | Eubacteria, Eukaryota |
Found naturally in RNA types | tRNA |
Sum formula | C15H21N7O7 |
Type of moiety | nucleoside |
Degeneracy | not applicable |
SMILES | CC(O)C(N)C(NC(Nc1ncnc2c1nc[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)=O)=O |
logP | -2.0418 |
TPSA | 217.97 |
Number of atoms | 29 |
Number of Hydrogen Bond Acceptors 1 (HBA1) | 13 |
Number of Hydrogen Bond Acceptors 2 (HBA2) | 14 |
Number of Hydrogen Bond Donors (HBD) | 7 |
PDB no exac match , link to the most similar ligand | AET |
HMDB (Human Metabolome Database) no exact match, link to the most similar ligand | None |
InChI | InChI=1S/C15H21N7O7/c1-5(24)7(16)13(27)21-15(28)20-11-8-12(18-3-17-11)22(4-19-8)14-10(26)9(25)6(2-23)29-14/h3-7,9-10,14,23-26H,2,16H2,1H3,(H2,17,18,20,21,27,28)/t5?,6-,7?,9-,10-,14-/m1/s1 |
InChIKey | OPPXXSJNEJKHJA-GQFURFNTSA-N |
Search the molecule in external databases | ChEMBL ChemAgora ChEBI PubChem Compound Database Ligand Expo ChemSpider WIPO |
PubChem CID | |
PubChem SIDs |
* Chemical properties calculated with Open Babel - O'Boyle et al. Open Babel: An open chemical toolbox. J Cheminform 3, 33 (2011) (link)
2D | .png .mol .mol2 .sdf .pdb .smi |
3D | .mol .mol2 .sdf .pdb |
Tautomers SMILES |
CC(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #0
CC(=O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #1 CC(O)C(=N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #2 CC(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #3 CC(=O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #4 CC(O)C(=N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #5 C=C(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #6 CC(O)=C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #7 CC(O)C(N)=C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #8 CC(O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #9 CC(=O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #10 CC(O)C(=N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #11 C=C(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #12 CC(O)=C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #13 CC(O)C(N)=C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #14 CC(O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #15 CC(=O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #16 CC(O)C(=N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #17 CC(=O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #18 CC(O)C(=N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #19 CC(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #20 CC(O)C(N)C(=NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #21 C=C(O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #22 CC(O)=C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #23 CC(=O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #24 CC(O)C(=N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #25 CC(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #26 CC(O)C(N)C(=NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #27 CC(O)C(N)=C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #28 CC(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #29 CC(=O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #30 CC(O)C(=N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #31 C=C(O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #32 CC(O)=C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #33 CC(O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)=O tautomer #34 CC(=O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #35 CC(O)C(=N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #36 CC(O)C(N)=C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #37 CC(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #38 CC(=O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #39 CC(O)C(=N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #40 C=C(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #41 CC(O)C(N)=C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #42 CC(O)=C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #43 CC(=O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #44 CC(O)C(=N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #45 CC(O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #46 CC(O)C(N)C(=NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #47 C=C(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #48 CC(O)C(N)=C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #49 CC(O)=C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #50 C=C(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #51 CC(O)=C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #52 CC(=O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #53 CC(O)C(=N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #54 CC(O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #55 CC(O)C(N)C(=NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #56 C=C(O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #57 CC(O)C(N)=C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #58 CC(O)=C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #59 C=C(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #60 CC(O)C(N)=C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #61 CC(O)=C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #62 CC(O)C(N)=C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #63 C=C(O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #64 CC(O)C(N)=C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #65 CC(O)=C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #66 CC(O)C(N)C(=NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #67 C=C(O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #68 CC(O)C(N)=C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #69 CC(O)=C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #70 CC(=O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #71 CC(O)C(=N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #72 CC(O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)=O tautomer #73 CC(O)C(N)C(=NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #74 CC(O)C(N)C(=NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #75 C=C(O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #76 CC(O)C(N)=C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #77 CC(O)=C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #78 CC(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #79 CC(=O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #80 CC(O)C(=N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #81 CC(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #82 CC(=O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #83 CC(O)C(=N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #84 C=C(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #85 CC(O)=C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #86 CC(O)C(N)=C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #87 CC(O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #88 CC(=O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #89 CC(O)C(=N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #90 C=C(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #91 CC(O)=C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #92 CC(O)C(N)=C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #93 CC(O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #94 CC(=O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #95 CC(O)C(=N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #96 CC(=O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #97 CC(O)C(=N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #98 CC(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #99 CC(O)C(N)C(=NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #100 C=C(O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #101 CC(O)=C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #102 CC(=O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #103 CC(O)C(=N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #104 CC(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #105 CC(O)C(N)C(=NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #106 CC(O)C(N)=C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #107 CC(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #108 CC(=O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #109 CC(O)C(=N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #110 C=C(O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #111 CC(O)=C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #112 CC(O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)=O tautomer #113 CC(=O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #114 CC(O)C(=N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #115 CC(O)C(N)=C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #116 CC(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #117 CC(=O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #118 CC(O)C(=N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #119 C=C(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #120 CC(O)C(N)=C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #121 CC(O)=C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #122 CC(=O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #123 CC(O)C(=N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #124 CC(O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #125 CC(O)C(N)C(=NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #126 C=C(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #127 CC(O)C(N)=C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #128 CC(O)=C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #129 C=C(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #130 CC(O)=C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #131 CC(=O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #132 CC(O)C(=N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #133 CC(O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #134 CC(O)C(N)C(=NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #135 C=C(O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #136 CC(O)C(N)=C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #137 CC(O)=C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #138 C=C(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #139 CC(O)C(N)=C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #140 CC(O)=C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #141 CC(O)C(N)=C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #142 C=C(O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #143 CC(O)C(N)=C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #144 CC(O)=C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #145 CC(O)C(N)C(=NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #146 C=C(O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #147 CC(O)C(N)=C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #148 CC(O)=C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #149 CC(=O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #150 CC(O)C(=N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #151 CC(O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)=O tautomer #152 CC(O)C(N)C(=NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #153 CC(O)C(N)C(=NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #154 C=C(O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #155 CC(O)C(N)=C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #156 CC(O)=C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #157 CC(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #158 CC(=O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #159 CC(O)C(=N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #160 CC(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #161 CC(=O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #162 CC(O)C(=N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #163 C=C(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #164 CC(O)=C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #165 CC(O)C(N)=C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #166 CC(O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #167 CC(=O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #168 CC(O)C(=N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #169 C=C(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #170 CC(O)=C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #171 CC(O)C(N)=C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #172 CC(O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #173 CC(=O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #174 CC(O)C(=N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #175 CC(=O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #176 CC(O)C(=N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #177 CC(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #178 CC(O)C(N)C(=NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #179 C=C(O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #180 CC(O)=C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #181 CC(=O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #182 CC(O)C(=N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #183 CC(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #184 CC(O)C(N)C(=NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #185 CC(O)C(N)=C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #186 CC(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #187 CC(=O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #188 CC(O)C(=N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #189 C=C(O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #190 CC(O)=C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #191 CC(O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)=O tautomer #192 CC(=O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #193 CC(O)C(=N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #194 CC(O)C(N)=C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #195 CC(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #196 CC(=O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #197 CC(O)C(=N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #198 C=C(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #199 CC(O)C(N)=C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #200 CC(O)=C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #201 CC(=O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #202 CC(O)C(=N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #203 CC(O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #204 CC(O)C(N)C(=NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #205 C=C(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #206 CC(O)C(N)=C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #207 CC(O)=C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #208 C=C(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #209 CC(O)=C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #210 CC(=O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #211 CC(O)C(=N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #212 CC(O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #213 CC(O)C(N)C(=NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #214 C=C(O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #215 CC(O)C(N)=C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #216 CC(O)=C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #217 C=C(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #218 CC(O)C(N)=C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #219 CC(O)=C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #220 CC(O)C(N)=C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #221 C=C(O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #222 CC(O)C(N)=C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #223 CC(O)=C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #224 CC(O)C(N)C(=NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #225 C=C(O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #226 CC(O)C(N)=C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #227 CC(O)=C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #228 CC(=O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #229 CC(O)C(=N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #230 CC(O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)=O tautomer #231 CC(O)C(N)C(=NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #232 CC(O)C(N)C(=NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #233 C=C(O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #234 CC(O)C(N)=C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #235 CC(O)=C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #236 CC(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #237 CC(=O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #238 CC(O)C(=N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #239 CC(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #240 CC(=O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #241 CC(O)C(=N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #242 C=C(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #243 CC(O)=C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #244 CC(O)C(N)=C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #245 CC(O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #246 CC(=O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #247 CC(O)C(=N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #248 C=C(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #249 CC(O)=C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #250 CC(O)C(N)=C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #251 CC(O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #252 CC(=O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #253 CC(O)C(=N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #254 CC(=O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #255 CC(O)C(=N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #256 CC(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #257 CC(O)C(N)C(=NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #258 C=C(O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #259 CC(O)=C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #260 CC(=O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #261 CC(O)C(=N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #262 CC(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #263 CC(O)C(N)C(=NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #264 CC(O)C(N)=C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #265 CC(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #266 CC(=O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #267 CC(O)C(=N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #268 C=C(O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #269 CC(O)=C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #270 CC(O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)=O tautomer #271 CC(=O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #272 CC(O)C(=N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #273 CC(O)C(N)=C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #274 CC(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #275 CC(=O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #276 CC(O)C(=N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #277 C=C(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #278 CC(O)C(N)=C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #279 CC(O)=C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #280 CC(=O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #281 CC(O)C(=N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #282 CC(O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #283 CC(O)C(N)C(=NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #284 C=C(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #285 CC(O)C(N)=C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #286 CC(O)=C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #287 C=C(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #288 CC(O)=C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #289 CC(=O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #290 CC(O)C(=N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #291 CC(O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #292 CC(O)C(N)C(=NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #293 C=C(O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #294 CC(O)C(N)=C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #295 CC(O)=C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #296 C=C(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #297 CC(O)C(N)=C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #298 CC(O)=C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #299 CC(O)C(N)=C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #300 C=C(O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #301 CC(O)C(N)=C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #302 CC(O)=C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #303 CC(O)C(N)C(=NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #304 C=C(O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #305 CC(O)C(N)=C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #306 CC(O)=C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #307 CC(=O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #308 CC(O)C(=N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #309 CC(O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)=O tautomer #310 CC(O)C(N)C(=NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #311 CC(O)C(N)C(=NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #312 C=C(O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #313 CC(O)C(N)=C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #314 CC(O)=C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #315 |
Tautomer image | Show Image |
CYP3A4 | CYP2D6 | CYP2C9 |
---|---|---|
* CYP Metabolic sites predicted with SMARTCyp. SMARTCyp is a method for prediction of which sites in a molecule that are most liable to metabolism by Cytochrome P450. It has been shown to be applicable to metabolism by the isoforms 1A2, 2A6, 2B6, 2C8, 2C19, 2E1, and 3A4 (CYP3A4), and specific models for the isoform 2C9 (CYP2C9) and isoform 2D6 (CYP2D6). CYP3A4, CYP2D6, and CYP2C9 are the three of the most important enzymes in drug metabolism since they are involved in the metabolism of more than half of the drugs used today. The three top-ranked atoms are highlighted. See: SmartCYP and SmartCYP - background; Patrik Rydberg, David E. Gloriam, Lars Olsen, The SMARTCyp cytochrome P450 metabolism prediction server, Bioinformatics, Volume 26, Issue 23, 1 December 2010, Pages 2988–2989 (link)
Monoisotopic mass | 412.1343 |
Average mass | 411.37 |
[M+H]+ | 413.1421 |
Product ions | 281 |
Normalized LC elution time * | 1,62 (Kellner 2014) |
LC elution order/characteristics | between A and m6A (Kellner 2014) |
* normalized to guanosine (G), measured with a RP C-18 column with acetonitrile/ammonium acetate as mobile phase.
Title | Authors | Journal | Details | ||
---|---|---|---|---|---|
Profiling of RNA modifications by multiplexed stable isotope labelling. | Kellner S, Neumann J, Rosenkranz D, Lebedeva S, Ketting RF, Zischler H, Schneider D, Helm M. | Chem Commun (Camb). | [details] | 24567952 | - |
Quantitative analysis of ribonucleoside modifications in tRNA by HPLC-coupled mass spectrometry. | Su D, Chan CT, Gu C, Lim KS, Chionh YH, McBee ME, Russell BS, Babu IR, Begley TJ, Dedon PC... | Nat Protoc | [details] | 24625781 | - |
Type | Subtype |
---|---|
aminoacyl group | threonyl |
other | carbamoyl |
Name |
---|
A:t6A |
ct6A:t6A |
Name |
---|
t6A:m6t6A |
t6A:ms2t6A |
t6A:ct6A |
Last modification of this entry: Sept. 22, 2023