1CC
Summary
| Name: | 5-carboxy-2'-deoxycytidine monophosphate |
| Formula: | C10 H14 N3 O9 P |
| Formal charge: | 0 |
| Formula weight: | 351.207 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-carboxy-2'-deoxycytidine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.7.6 | 4-azanyl-2-oxidanylidene-1-[(2R,4S,5R)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidine-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C=1C(=NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C10H14N3O9P/c11-8-4(9(15)16)2-13(10(17)12-8)7-1-5(14)6(22-7)3-21-23(18,19)20/h2,5-7,14H,1,3H2,(H,15,16)(H2,11,12,17)(H2,18,19,20)/t5-,6+,7+/m0/s1 |
| InChIKey | InChI | 1.03 | WEUNVGZSKGOUOC-RRKCRQDMSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NC1=NC(=O)N(C=C1C(O)=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 |
| SMILES | CACTVS | 3.370 | NC1=NC(=O)N(C=C1C(O)=O)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)C(=O)O)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1C(C(OC1N2C=C(C(=NC2=O)N)C(=O)O)COP(=O)(O)O)O |
