3AT
Summary
| Name: | 3'-DEOXYADENOSINE-5'-TRIPHOSPHATE |
| Synonyms: | CORDYCEPIN TRIPHOSPHATE |
| Formula: | C10 H16 N5 O12 P3 |
| Formal charge: | 0 |
| Formula weight: | 491.182 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3'-deoxyadenosine 5'-(tetrahydrogen triphosphate) |
| OpenEye OEToolkits | 1.5.0 | [[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3 |
| InChI | InChI | 1.03 | InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | NLIHPCYXRYQPSD-BAJZRUMYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.5 | c1nc(c2c(n1)n(cn2)C3C(CC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N |
