9X8
Summary
| Name: | thioacetyl-ADP-ribose |
| Formula: | C17 H25 N5 O14 P2 S |
| Formal charge: | 0 |
| Formula weight: | 617.418 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | ~{O}-[(2~{S},3~{R},4~{R},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] ethanethioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C17H25N5O14P2S/c1-6(39)33-13-11(24)8(35-17(13)26)3-32-38(29,30)36-37(27,28)31-2-7-10(23)12(25)16(34-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,23-26H,2-3H2,1H3,(H,27,28)(H,29,30)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17+/m1/s1 |
| InChIKey | InChI | 1.03 | KCGNVGFYYIVLLI-DLFWLGJNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=S)O[C@H]1[C@@H](O)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O |
| SMILES | CACTVS | 3.385 | CC(=S)O[CH]1[CH](O)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=S)O[C@@H]1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=S)OC1C(C(OC1O)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O |
