A1CQ4
Summary
| Name: | 6-(benzylsulfanyl)-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine |
| Formula: | C17 H19 N4 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 454.394 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 6-(benzylsulfanyl)-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[6-(phenylmethylsulfanyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P(O)(O)OCC1OC(n2cnc3c2ncnc3SCc2ccccc2)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C17H19N4O7PS/c22-13-11(6-27-29(24,25)26)28-17(14(13)23)21-9-20-12-15(21)18-8-19-16(12)30-7-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,22-23H,6-7H2,(H2,24,25,26)/t11-,13-,14-,17-/m1/s1 |
| InChIKey | InChI | 1.06 | XJYCAAZAEVWHQR-LSCFUAHRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]1O)n2cnc3c(SCc4ccccc4)ncnc23 |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](CO[P](O)(O)=O)O[CH]([CH]1O)n2cnc3c(SCc4ccccc4)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)CSc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)CSc2c3c(ncn2)n(cn3)C4C(C(C(O4)COP(=O)(O)O)O)O |
