5PC
Summary
| Name: | 5(1-PROPYNYL)-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE |
| Formula: | C12 H16 N3 O7 P |
| Formal charge: | 0 |
| Formula weight: | 345.245 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2'-deoxy-5-prop-1-yn-1-ylcytidine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-5-(4-amino-2-oxo-5-prop-1-ynyl-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1N=C(N)C(C#CC)=CN1C2OC(C(O)C2)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N |
| SMILES | CACTVS | 3.341 | CC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC#CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC#CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H16N3O7P/c1-2-3-7-5-15(12(17)14-11(7)13)10-4-8(16)9(22-10)6-21-23(18,19)20/h5,8-10,16H,4,6H2,1H3,(H2,13,14,17)(H2,18,19,20)/t8-,9+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | JMXAJBGSEDAXSC-IVZWLZJFSA-N |
