48F
Summary
| Name: | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R)-2,3,5-tris(oxidanyl)-4-oxidanylidene-pentyl] hydrogen phosphate |
| Formula: | C15 H23 N5 O14 P2 |
| Formal charge: | 0 |
| Formula weight: | 559.316 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,3R)-2,3,5-trihydroxy-4-oxopentyl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 1.9.2 | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R)-2,3,5-tris(oxidanyl)-4-oxidanylidene-pentyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(CO)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
| InChI | InChI | 1.03 | InChI=1S/C15H23N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21/h4-5,7-8,10-12,15,21,23-26H,1-3H2,(H,27,28)(H,29,30)(H2,16,17,18)/t7-,8-,10+,11-,12-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | HMVGRTYSZXZGQZ-GHVQHMAVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H](O)[C@@H](O)C(=O)CO)[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](O)[CH](O)C(=O)CO)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H](C(=O)CO)O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(=O)CO)O)O)O)O)N |
