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Summary
| Name: | 5-(5-aminopent-1-yn-1-yl)-2'-deoxyuridine 5'-(tetrahydrogen triphosphate) |
| Formula: | C14 H22 N3 O14 P3 |
| Formal charge: | 0 |
| Formula weight: | 549.257 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-(5-aminopent-1-yn-1-yl)-2'-deoxyuridine 5'-(tetrahydrogen triphosphate) |
| OpenEye OEToolkits | 1.7.6 | [[(2R,3S,5R)-5-[5-(5-azanylpent-1-ynyl)-2,4-bis(oxidanylidene)pyrimidin-1-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(=O)C(C#CCCCN)=C1)CC2O |
| InChI | InChI | 1.03 | InChI=1S/C14H22N3O14P3/c15-5-3-1-2-4-9-7-17(14(20)16-13(9)19)12-6-10(18)11(29-12)8-28-33(24,25)31-34(26,27)30-32(21,22)23/h7,10-12,18H,1,3,5-6,8,15H2,(H,24,25)(H,26,27)(H,16,19,20)(H2,21,22,23)/t10-,11+,12+/m0/s1 |
| InChIKey | InChI | 1.03 | WENDCSLWIXFOST-QJPTWQEYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NCCCC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O |
| SMILES | CACTVS | 3.370 | NCCCC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#CCCCN)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1C(C(OC1N2C=C(C(=O)NC2=O)C#CCCCN)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
