2RW
Summary
| Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S)-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate |
| Formula: | C15 H23 N5 O12 P2 |
| Formal charge: | 0 |
| Formula weight: | 527.317 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S)-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S)-3-oxidanyloxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(OCC1OCCC1O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O |
| InChI | InChI | 1.03 | InChI=1S/C15H23N5O12P2/c16-13-10-14(18-5-17-13)20(6-19-10)15-12(23)11(22)9(31-15)4-30-34(26,27)32-33(24,25)29-3-8-7(21)1-2-28-8/h5-9,11-12,15,21-23H,1-4H2,(H,24,25)(H,26,27)(H2,16,17,18)/t7-,8+,9+,11+,12+,15+/m0/s1 |
| InChIKey | InChI | 1.03 | ZJGNPGFGXQKXSY-IBCGMDAMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4OCC[C@@H]4O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4OCC[CH]4O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H](CCO4)O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(CCO4)O)O)O)N |
