G1R
Summary
| Name: | [(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5S)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE |
| Synonyms: | GUANOSINE DIPHOSPHORIBOSE |
| Formula: | C15 H23 N5 O15 P2 |
| Formal charge: | 0 |
| Formula weight: | 575.315 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [hydroxy-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C4NC(=Nc1c4ncn1C2OC(C(O)C2O)COP(=O)(O)OP(=O)(O)OCC3OC(O)C(O)C3O)N |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O |
| SMILES | CACTVS | 3.341 | NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc2c(n1[C@H]3[C@@H]([C@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)O)N=C(NC2=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N=C(NC2=O)N |
| InChI | InChI | 1.03 | InChI=1S/C15H23N5O15P2/c16-15-18-11-6(12(25)19-15)17-3-20(11)13-9(23)7(21)4(33-13)1-31-36(27,28)35-37(29,30)32-2-5-8(22)10(24)14(26)34-5/h3-5,7-10,13-14,21-24,26H,1-2H2,(H,27,28)(H,29,30)(H3,16,18,19,25)/t4-,5-,7+,8-,9-,10-,13-,14+/m1/s1 |
| InChIKey | InChI | 1.03 | JSQOXYZOPSTQIZ-NQRHNBEYSA-N |
