0OJ
Summary
| Name: | South-methanocarba-2'-deoxyadenosine triphosphate |
| Formula: | C12 H18 N5 O11 P3 |
| Formal charge: | 0 |
| Formula weight: | 501.22 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | [[(1S,2R,3S,5S)-5-(6-aminopurin-9-yl)-3-oxidanyl-2-bicyclo[3.1.0]hexanyl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H18N5O11P3/c13-10-9-11(15-4-14-10)17(5-16-9)12-1-7(12)6(8(18)2-12)3-26-30(22,23)28-31(24,25)27-29(19,20)21/h4-8,18H,1-3H2,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t6-,7-,8-,12-/m0/s1 |
| InChIKey | InChI | 1.03 | DNBZILMJAUSGHT-QZOVBDONSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[C@@]34C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H]3C4 |
| SMILES | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[C]34C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]3C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc(c2c(n1)n(cn2)[C@]34C[C@H]3[C@@H]([C@H](C4)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc(c2c(n1)n(cn2)C34CC3C(C(C4)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N |
