A8P
Summary
| Name: | 8-n-octylamino-adenosine diphosphate hydroxypyrrolidinediol |
| Formula: | C23 H42 N7 O12 P2 |
| Formal charge: | 1 |
| Formula weight: | 670.567 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(S)-{[(R)-{[(2R,3R,4S)-3,4-dihydroxypyrrolidinium-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-8-(octylamino)adenosine |
| OpenEye OEToolkits | 1.9.2 | [[(2R,3S,4R,5R)-5-[6-azanyl-8-(octylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4S)-3,4-bis(oxidanyl)pyrrolidin-1-ium-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(OCC1[NH2+]CC(O)C1O)(O)OP(=O)(O)OCC4OC(n3c(nc2c(ncnc23)N)NCCCCCCCC)C(O)C4O |
| InChI | InChI | 1.03 | InChI=1S/C23H41N7O12P2/c1-2-3-4-5-6-7-8-25-23-29-16-20(24)27-12-28-21(16)30(23)22-19(34)18(33)15(41-22)11-40-44(37,38)42-43(35,36)39-10-13-17(32)14(31)9-26-13/h12-15,17-19,22,26,31-34H,2-11H2,1H3,(H,25,29)(H,35,36)(H,37,38)(H2,24,27,28)/p+1/t13-,14+,15-,17-,18-,19-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | HQJQCBXMIIQUTE-WBZRXDBSSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCNc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4[NH2+]C[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | CCCCCCCCNc1nc2c(N)ncnc2n1[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4[NH2+]C[CH](O)[CH]4O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCCCCCCCNc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](C[NH2+]4)O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCCCCCCCNc1nc2c(ncnc2n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C[NH2+]4)O)O)O)O)N |
