V1N
Summary
| Name: | [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate |
| Formula: | C19 H21 N6 O7 P |
| Formal charge: | 0 |
| Formula weight: | 476.38 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl 2-(1H-indol-3-yl)ethyl hydrogen (S)-phosphate |
| OpenEye OEToolkits | 1.9.2 | [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(OC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OCCc5c4ccccc4nc5 |
| InChI | InChI | 1.03 | InChI=1S/C19H21N6O7P/c20-16-13-17(23-8-22-16)25(9-24-13)18-14(26)15(27)19(31-18)32-33(28,29)30-6-5-10-7-21-12-4-2-1-3-11(10)12/h1-4,7-9,14-15,18-19,21,26-27H,5-6H2,(H,28,29)(H2,20,22,23)/t14-,15-,18-,19+/m1/s1 |
| InChIKey | InChI | 1.03 | OLRAQXYDQRFQTA-RGCFKVTRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](O[P](O)(=O)OCCc4c[nH]c5ccccc45)[C@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](O[P](O)(=O)OCCc4c[nH]c5ccccc45)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)c(c[nH]2)CCOP(=O)(O)O[C@H]3[C@@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)c(c[nH]2)CCOP(=O)(O)OC3C(C(C(O3)n4cnc5c4ncnc5N)O)O |
