MDQ
Summary
| Name: | 2'-deoxy-3-(oxidomethyl)cytidine 5'-(dihydrogen phosphate) |
| Formula: | C10 H16 N3 O8 P |
| Formal charge: | 0 |
| Formula weight: | 337.223 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-3-(oxidomethyl)cytidine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.7.0 | [6-azanyl-3-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxo-pyrimidin-1-ium-1-yl]methanolate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC2OC(N1C(=O)[N+](=C(N)C=C1)C[O-])CC2O |
| SMILES_CANONICAL | CACTVS | 3.370 | NC1=[N+](C[O-])C(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 |
| SMILES | CACTVS | 3.370 | NC1=[N+](C[O-])C(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C1[C@@H]([C@H](O[C@H]1N2C=CC(=[N+](C2=O)C[O-])N)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | C1C(C(OC1N2C=CC(=[N+](C2=O)C[O-])N)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H15N3O8P/c11-8-1-2-12(10(16)13(8)5-14)9-3-6(15)7(21-9)4-20-22(17,18)19/h1-2,6-7,9,11,15H,3-5H2,(H2,17,18,19)/q-1/p+1/t6-,7+,9+/m0/s1 |
| InChIKey | InChI | 1.03 | BDBXEKDYKCTPAE-LKEWCRSYSA-O |
