523
Summary
| Name: | 2'-DEOXY-5-METHYLCYTIDINE 5'-(TETRAHYDROGEN TRIPHOSPHATE) |
| Synonyms: | 5-METHYL-2'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE |
| Formula: | C10 H19 N3 O13 P3 |
| Formal charge: | 1 |
| Formula weight: | 482.191 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2'-deoxy-5-methylcytidine 5'-(tetrahydrogen triphosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxo-3H-pyrimidin-1-ium-1-yl)-3-hydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC([N+]=1C(=O)NC(N)=C(C=1)C)CC2O |
| SMILES_CANONICAL | CACTVS | 3.341 | 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 | 3.341 | 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 | 1.5.0 | CC1=C(NC(=O)[N+](=C1)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=C(NC(=O)[N+](=C1)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,14H,2,4H2,1H3,(H6,11,12,15,16,17,18,19,20,21,22)/p+1/t6-,7+,8+/m0/s1 |
| InChIKey | InChI | 1.03 | VSWHQKSDLZFLRY-XLPZGREQSA-O |
