0AP
Summary
| Name: | 2'-deoxycytidine 3',5'-bis(dihydrogen phosphate) |
| Formula: | C9 H15 N3 O10 P2 |
| Formal charge: | 0 |
| Formula weight: | 387.177 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2'-deoxycytidine 3',5'-bis(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-phosphonooxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1N=C(N)C=CN1C2OC(C(OP(=O)(O)O)C2)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O[P](O)(O)=O)[C@@H](CO[P](O)(O)=O)O2 |
| SMILES | CACTVS | 3.341 | NC1=NC(=O)N(C=C1)[CH]2C[CH](O[P](O)(O)=O)[CH](CO[P](O)(O)=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(13)11-7)8-3-5(22-24(17,18)19)6(21-8)4-20-23(14,15)16/h1-2,5-6,8H,3-4H2,(H2,10,11,13)(H2,14,15,16)(H2,17,18,19)/t5-,6+,8+/m0/s1 |
| InChIKey | InChI | 1.03 | PIILJQRMNSOCFD-SHYZEUOFSA-N |
