⬤ 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'-O-ribosylguanosine (phosphate)-5'-monophosphate |
| Short name | pGr(p) |
| MODOMICS code new | 2900255551G |
| MODOMICS code | 00551G |
| Nature of the modified residue | Natural |
| RNAMods code | ℑ |
| Residue unique ID | 370 |
| Related nucleosides | 34 |
Chemical information
| Sum formula | C15H18N5O15P2 |
| Type of moiety | nucleotide |
| SMILES | Nc1nc(=O)c2c([n]([C@H]3[C@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O4)[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)cn2)n1 |
| logP | -2.1152 |
| TPSA | 326.11 |
| Number of atoms | 37 |
| Number of Hydrogen Bond Acceptors 1 (HBA1) | 15 |
| Number of Hydrogen Bond Acceptors 2 (HBA2) | 19 |
| Number of Hydrogen Bond Donors (HBD) | 4 |
| InChI | InChI=1S/C15H22N5O15P2/c16-15-18-11-6(12(24)19-15)17-3-20(11)13-10(8(22)5(33-13)2-32-37(28,29)30)35-14-9(23)7(21)4(34-14)1-31-36(25,26)27/h3-5,7-10,13-14,21-23H,1-2H2,(H2,16,18)(H2,25,26,27)(H2,28,29,30)/p-4/t4-,5-,7-,8-,9-,10-,13-,14+/m1/s1 |
| InChIKey | ULXYEEHNNAENMK-MHJQXXNXSA-J |
| Search the molecule in external databases | ChEMBL PubChem Compound Database Ligand Expo WIPO |
* Chemical properties calculated with Open Babel - O'Boyle et al. Open Babel: An open chemical toolbox. J Cheminform 3, 33 (2011) (link)
QM Data:
| Dipole Magnitude [D]: | 55.033076437 |
| Energy [Eh]: | -2667.66175410782 |
| HOMO [eV]: | -8.2211 |
| LUMO [eV]: | 1.6056 |
| Gap [eV]: | 9.8267 |
Download QM Data:
| Charges | charge.txt |
Download Structures
| 2D | .png .mol .mol2 .sdf .pdb .smi |
| 3D | .mol .mol2 .sdf .pdb |
LC-MS Information
| Monoisotopic mass | None |
| Average mass | 570.275 |
| [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. 15, 2025