STP
Summary
| Name: | 2'-DEOXYADENOSINE 5'-O-(1-THIOTRIPHOSPHATE) |
| Formula: | C10 H16 N5 O11 P3 S |
| Formal charge: | 0 |
| Formula weight: | 507.247 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 9-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphorothioyl]pentofuranosyl}-9H-purin-6-amine |
| OpenEye OEToolkits | 1.5.0 | [[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphinothioyl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(O)OP(=S)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2n(cnc12)C3CC(O)C(CO[P@@](O)(=S)O[P@@](O)(=O)O[P](O)(O)=O)O3 |
| SMILES | CACTVS | 3.341 | Nc1ncnc2n(cnc12)C3CC(O)C(CO[P](O)(=S)O[P](O)(=O)O[P](O)(O)=O)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3C[C@H]([C@@H](O3)CO[P@](=S)(O)O[P@](=O)(O)OP(=O)(O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=S)(O)OP(=O)(O)OP(=O)(O)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C10H16N5O11P3S/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(24-7)2-23-29(22,30)26-28(20,21)25-27(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,30)(H2,11,12,13)(H2,17,18,19)/t5?,6?,7?,29-/m1/s1 |
| InChIKey | InChI | 1.03 | CCPIKNHZOWQALM-XZPDCLKESA-N |
