4U3
Summary
| Name: | 5-chloro-2'-deoxycytidine 5'-(dihydrogen phosphate) |
| Synonyms: | 5-Chloro-5'-deoxycytidine |
| Formula: | C9 H13 Cl N3 O7 P |
| Formal charge: | 0 |
| Formula weight: | 341.642 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-chloro-2'-deoxycytidine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.9.2 | [(2R,3S,5R)-5-(4-azanyl-5-chloranyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(N=C(N)C(Cl)=CN1C2OC(COP(=O)(O)O)C(O)C2)=O |
| InChI | InChI | 1.03 | InChI=1S/C9H13ClN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t5-,6+,7+/m0/s1 |
| InChIKey | InChI | 1.03 | JXVVNBLPBHXIAA-RRKCRQDMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)N(C=C1Cl)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)N(C=C1Cl)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)Cl)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | C1C(C(OC1N2C=C(C(=NC2=O)N)Cl)COP(=O)(O)O)O |
