0L6
Summary
| Name: | 5-(5-aminopent-1-yn-1-yl)-2'-deoxycytidine 5'-(tetrahydrogen triphosphate) |
| Formula: | C14 H25 N4 O13 P3 |
| Formal charge: | 0 |
| Formula weight: | 550.289 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-(5-aminopent-1-yn-1-yl)-2'-deoxycytidine 5'-(tetrahydrogen triphosphate) |
| OpenEye OEToolkits | 1.7.6 | [[(2R,3S,5R)-5-[6-azanyl-5-(5-azanylpent-1-ynyl)-2-oxidanylidene-1,4-dihydropyrimidin-3-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=C(C#CCCCN)C1)N)CC2O |
| InChI | InChI | 1.03 | InChI=1S/C14H25N4O13P3/c15-5-3-1-2-4-9-7-18(14(20)17-13(9)16)12-6-10(19)11(29-12)8-28-33(24,25)31-34(26,27)30-32(21,22)23/h10-12,19H,1,3,5-8,15-16H2,(H,17,20)(H,24,25)(H,26,27)(H2,21,22,23)/t10-,11+,12+/m0/s1 |
| InChIKey | InChI | 1.03 | QDKMIMUSGQEUSC-QJPTWQEYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NCCCC#CC1=C(N)NC(=O)N(C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2 |
| SMILES | CACTVS | 3.370 | NCCCC#CC1=C(N)NC(=O)N(C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1[C@@H]([C@H](O[C@H]1N2CC(=C(NC2=O)N)C#CCCCN)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1C(C(OC1N2CC(=C(NC2=O)N)C#CCCCN)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
