⬤ Hydrogen (H): white
⬤ Carbon (C): gray
⬤ Oxygen (O): red
⬤ Phosphorus (P): orange
⬤ Nitrogen (N): blue
⬤ Selenium (Se): gold
⬤ Sulfur (S): yellow
Summary
| Full name | 2-methylthio cyclic N6-threonylcarbamoyladenosine-5'-monophosphate |
| Short name | pms2ct6A |
| MODOMICS code new | 2002164551A |
| MODOMICS code | 2164551A |
| Nature of the modified residue | Natural |
| Residue unique ID | 374 |
| Related nucleosides | 180 |
Chemical information
| Sum formula | C17H20N5O10PS |
| Type of moiety | nucleotide |
| SMILES | CSc1nc(C2C(=O)N[C@@H]([C@@H](C)O)C2=O)c2nc[n]([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1 |
| logP | -0.9862 |
| TPSA | 267.22 |
| Number of atoms | 34 |
| Number of Hydrogen Bond Acceptors 1 (HBA1) | 13 |
| Number of Hydrogen Bond Acceptors 2 (HBA2) | 16 |
| Number of Hydrogen Bond Donors (HBD) | 4 |
| InChI | InChI=1S/C17H22N5O10PS/c1-5(23)8-12(25)7(15(27)19-8)9-10-14(21-17(20-9)34-2)22(4-18-10)16-13(26)11(24)6(32-16)3-31-33(28,29)30/h4-8,11,13,16,23-24,26H,3H2,1-2H3,(H,19,27)(H2,28,29,30)/p-2/t5-,6-,7?,8+,11-,13-,16-/m1/s1 |
| InChIKey | LBJXCOJHSQYHRF-WVBGSMQSSA-L |
| Search the molecule in external databases | ChEMBL ChemAgora ChEBI PubChem Compound Database Ligand Expo ChemSpider WIPO |
* Chemical properties calculated with Open Babel - O'Boyle et al. Open Babel: An open chemical toolbox. J Cheminform 3, 33 (2011) (link)
Download Structures
| 2D | .png .mol .mol2 .sdf .pdb .smi |
| 3D | .mol .mol2 .sdf .pdb |
Tautomers
| Tautomers SMILES |
CSc1nc(C2C(=O)NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #0
CSc1nc(C2C(=O)N=C(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #1 CSc1nc(C2C(=O)NC(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #2 CSc1nc(C2C(O)=NC(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #3 CSc1nc(C2C(O)NC(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #4 CSc1nc(C2C(O)N=C(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #5 CSc1nc(C2C(O)N=C(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #6 CSc1nc(C2C(O)N=C(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #7 CSc1nc(C2C(O)NC(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #8 CSc1nc(C2C(O)N=C(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #9 CSc1nc(C2C(=O)NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #10 CSc1nc(C2C(=O)N=C(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #11 CSc1nc(C2C(=O)NC(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #12 CSc1nc(C2C(O)=NC(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #13 CSc1nc(-c2c(O)[nH]c(C(C)O)c2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #14 CSc1nc(C2C(=O)NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #15 CSc1nc(C2C(O)=NC(C(C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #16 CSc1nc(C=2C(O)=NC(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #17 CSc1nc(C=2C(=O)NC(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #18 CSc1nc(C2C(O)NC(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #19 CSc1nc(C=2C(O)NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #20 CSc1nc(C2C(O)N=C(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #21 CSc1nc(C=2C(O)N=C(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #22 CSc1nc(C=2C(O)NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #23 CSc1nc(C2C(O)N=C(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #24 CSc1nc(C=2C(O)N=C(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #25 CSc1nc(C2C(O)NC(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #26 CSc1nc(-c2c(O)[nH]c(C(C)O)c2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #27 CSc1nc(C2C(=O)NC(C(C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #28 CSc1nc(C2C(=O)NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #29 CSc1nc(C2=C(O)NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #30 CSc1nc(C2=C(O)N=C(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #31 CSc1nc(C2=C(O)NC(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #32 CSc1nc(C2C(O)NC(=C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #33 CSc1nc(C2C(O)NC(C(C)=O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #34 CSc1nc(C2C(O)NC(C(C)=O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #35 CSc1nc(C2C(O)NC(=C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #36 CSC=1NC(C2C(=O)N=C(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #37 CSC=1NC(C2C(O)=NC(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #38 CSC=1NC(C2C(=O)NC(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #39 CSC=1NC(C2C(=O)N=C(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #40 CSC=1NC(=C2C(O)N=C(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #41 CSC=1NC(=C2C(=O)NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #42 CSC=1NC(=C2C(=O)N=C(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #43 CSC=1NC(=C2C(=O)NC(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #44 CSC=1NC(=C2C(O)NC(=C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #45 CSC=1NC(C2C(O)N=C(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #46 CSc1nc(C2C(=O)NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #47 CSc1nc(C2C(O)=NC(C(C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #48 CSc1nc(C=2C(O)=NC(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #49 CSc1nc(C=2C(=O)NC(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #50 CSC=1NC(=C2C(O)NC(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #51 CSC=1NC(=C2C(O)N=C(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #52 CSc1nc(C2C(=O)NC(C(C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #53 CSc1nc(C2C(=O)NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #54 CSc1nc(C2=C(O)NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #55 CSc1nc(C2=C(O)N=C(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #56 CSc1nc(C2=C(O)NC(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #57 CSC1=NC(=C2C(=O)NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #58 CSC1=NC(=C2C(=O)N=C(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #59 CSC1=NC(C2C(=O)N=C(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #60 CSC1=NC(C2C(O)=NC(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #61 CSC1=NC(C2C(=O)NC(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #62 CSC1=NC(C2C(=O)N=C(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #63 CSC1=NC(=C2C(=O)NC(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #64 CSC1=NC(=C2C(O)N=C(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #65 CSC1=NC(C2C(O)N=C(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #66 CSC1=NC(=C2C(O)NC(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #67 CSC1=NC(=C2C(O)N=C(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #68 CSC=1NC(c2c(O)[nH]c(C(C)=O)c2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #69 CSc1nc(C=2C(O)NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #70 CSc1nc(C=2C(O)NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #71 CSc1nc(C2=C(O)NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #72 CSc1nc(C=2C(O)NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #73 CSc1nc(C2C(O)NC(C(=C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #74 CSc1nc(C=2C(O)NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #75 CSc1nc(C2C(O)NC(C(=C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #76 CSc1nc(C2=C(O)NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #77 CSc1nc(C2C(O)=NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #78 CSC=1NC(C2C(=O)N=C(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #79 CSC=1NC(C2C(O)=NC(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #80 CSC=1NC(C2C(=O)NC(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #81 CSC=1NC(C2C(O)=NC(C(C)=O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #82 CSC=1NC(C=2C(O)=NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #83 CSC=1NC(C=2C(=O)NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #84 CSC=1NC(C=2C(=O)N=C(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #85 CSC=1NC(C2=C(O)N=C(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #86 CSC=1NC(=C2C(O)N=C(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #87 CSC=1NC(C=2C(O)N=C(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #88 CSC=1NC(=C2C(=O)NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #89 CSC=1NC(C2C(O)=NC(=C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #90 CSC=1NC(C2C(=O)NC(=C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #91 CSC=1NC(C2C(=O)NC(C(C)=O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #92 CSC=1NC(C2=C(O)N=C(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #93 CSC=1NC(C2=C(O)NC(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #94 CSC=1NC(=C2C(O)NC(C(C)=O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #95 CSC=1NC(C2C(O)N=C(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #96 CSC1=NC(c2c(O)[nH]c(C(C)=O)c2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #97 CSC=1NC(=C2C(=O)NC(C(C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #98 CSC=1NC(=C2C(=O)NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #99 CSC=1NC(=C2C(O)NC(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #100 CSc1nc(C2=C(O)NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #101 CSc1nc(C2=C(O)NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #102 CSC1=NC(=C2C(=O)NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #103 CSC1=NC(C2C(=O)N=C(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #104 CSC1=NC(C2C(O)=NC(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #105 CSC1=NC(C2C(=O)NC(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #106 CSC1=NC(C2C(O)=NC(C(C)=O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #107 CSC1=NC(C=2C(O)=NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #108 CSC1=NC(C=2C(=O)NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #109 CSC1=NC(C=2C(=O)N=C(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #110 CSC1=NC(C2=C(O)N=C(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #111 CSC1=NC(=C2C(O)N=C(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #112 CSC1=NC(C=2C(O)N=C(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #113 CSC1=NC(C2C(O)N=C(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #114 CSC1=NC(=C2C(O)NC(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #115 CSC1=NC(=C2C(O)N=C(C(C)=O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #116 CSC1=NC(C2C(O)N=C(C(C)=O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #117 CSC1=NC(=C2C(O)NC(C(C)=O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #118 CSC1=NC(=C2C(O)N=C(C(C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #119 CSC=1NC(c2c(O)[nH]c(C(=C)O)c2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #120 CSC1=NC(=C2C(=O)NC(C(C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #121 CSC1=NC(=C2C(=O)NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #122 CSC1=NC(C2C(O)=NC(=C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #123 CSC1=NC(C2C(=O)NC(=C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #124 CSC1=NC(C2C(=O)NC(C(C)=O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #125 CSC1=NC(C2=C(O)N=C(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #126 CSC1=NC(C2=C(O)NC(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #127 CSC1=NC(=C2C(O)NC(C(C)=O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #128 CSC1=NC(=C2C(O)NC(=C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #129 CSc1nc(C2C(O)=NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #130 CSC=1NC(C2=C(O)N=C(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #131 CSC=1NC(C=2C(O)=NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #132 CSC=1NC(C=2C(=O)NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #133 CSC=1NC(C=2C(O)N=C(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #134 CSC1=NC(=C2C(=O)NC(C(C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #135 CSC1=NC(=C2C(=O)NC(C(C)=O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #136 CSC1=NC(=C2C(=O)N=C(C(C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #137 CSC1=NC(C2C(=O)N=C(C(C)=O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #138 CSC1=NC(C2C(O)=NC(C(C)=O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #139 CSC1=NC(C2C(=O)NC(C(C)=O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #140 CSC1=NC(C2C(=O)N=C(C(C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #141 CSc1nc(C2C(O)=NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #142 CSC=1NC(C=2C(=O)NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #143 CSC=1NC(C2C(=O)NC(C(=C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #144 CSC=1NC(C2C(O)=NC(C(=C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #145 CSC=1NC(C2=C(O)NC(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #146 CSC=1NC(C=2C(O)=NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #147 CSC=1NC(=C2C(O)NC(C(=C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #148 CSC1=NC(c2c(O)[nH]c(C(=C)O)c2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #149 CSC=1NC(C2=C(O)NC(=C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #150 CSC=1NC(=C2C(O)=NC(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #151 CSC=1NC(=C2C(O)=NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #152 CSC1=NC(C2=C(O)N=C(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #153 CSC1=NC(C=2C(O)=NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #154 CSC1=NC(C=2C(=O)NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #155 CSC1=NC(C=2C(O)N=C(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #156 CSC1=NC(=C2C(O)N=C(C(=C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #157 CSC1=NC(C=2C(O)N=C(C(C)=O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #158 CSC1=NC(C2C(O)N=C(C(=C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #159 CSC1=NC(=C2C(O)NC(C(=C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #160 CSC1=NC(C=2C(=O)NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #161 CSC1=NC(C=2C(O)=NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #162 CSC1=NC(c2c(O)[nH]c(C(C)=O)c2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #163 CSC1=NC(=C2C(O)NC(C(=C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #164 CSC1=NC(C2C(=O)NC(C(=C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #165 CSC1=NC(C2C(O)=NC(C(=C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #166 CSC1=NC(C2=C(O)NC(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #167 CSC1=NC(=C2C(O)=NC(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #168 CSC1=NC(=C2C(O)NC(C(C)=O)=C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #169 CSC1=NC(=C2C(O)NC(=C(C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #170 CSC1=NC(C2=C(O)NC(=C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #171 CSC1=NC(=C2C(=O)NC(C(=C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #172 CSC1=NC(C2C(=O)N=C(C(=C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #173 CSC1=NC(C2C(O)=NC(C(=C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #174 CSC1=NC(C2C(=O)NC(C(=C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #175 CSC1=NC(C2C(O)=NC(C(C)=O)=C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #176 CSC1=NC(C=2C(O)=NC(C(C)=O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #177 CSC1=NC(C=2C(=O)NC(C(C)=O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #178 CSC1=NC(C=2C(=O)N=C(C(C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #179 CSC1=NC(C2=C(O)N=C(C(C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #180 CSC1=NC(=C2C(=O)NC(C(C)O)=C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #181 CSC1=NC(=C2C(=O)NC(=C(C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #182 CSC1=NC(C2C(O)=NC(=C(C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #183 CSC1=NC(C2C(=O)NC(=C(C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #184 CSC1=NC(C2C(=O)NC(C(C)=O)=C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #185 CSC1=NC(C2=C(O)N=C(C(C)=O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #186 CSC1=NC(C2=C(O)NC(C(C)=O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #187 CSC=1NC(=C2C(O)=NC(C(C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #188 CSC=1NC(=C2C(O)=NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #189 CSC=1NC(=C2C(O)=NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #190 CSC1=NC(C=2C(O)N=C(C(=C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #191 CSC1=NC(c2c(O)[nH]c(C(=C)O)c2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #192 CSC1=NC(=C2C(O)=NC(C(C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #193 CSC1=NC(=C2C(O)NC(C(=C)O)=C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #194 CSC1=NC(C2=C(O)N=C(C(=C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #195 CSC1=NC(C=2C(O)=NC(C(=C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #196 CSC1=NC(C=2C(=O)NC(C(=C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #197 CSC1=NC(C=2C(=O)NC(=C(C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #198 CSC1=NC(C2C(=O)NC(C(=C)O)=C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #199 CSC1=NC(C2C(O)=NC(C(=C)O)=C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #200 CSC1=NC(C2=C(O)NC(C(=C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #201 CSC1=NC(C=2C(O)=NC(=C(C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #202 CSC1=NC(=C2C(O)=NC(C(C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #203 CSC1=NC(C2=C(O)NC(=C(C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #204 CSC1=NC(=C2C(O)=NC(C(C)O)=C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #205 |
| Tautomer image | Show Image |
Predicted CYP Metabolic Sites
| 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)
LC-MS Information
| Monoisotopic mass | None |
| Average mass | 517.407 |
| [M+H]+ | not available |
| Product ions | not available |
| Normalized LC elution time * | not available |
| LC elution order/characteristics | not available |
* normalized to guanosine (G), measured with a RP C-18 column with acetonitrile/ammonium acetate as mobile phase.
Last modification of this entry: Sept. 22, 2023