2GF
Summary
| Name: | [(2R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1(2H)-yl)-3-oxotetrahydrofuran-2-yl]methyl dihydrogen phosphate |
| Synonyms: | 5-CHLORO DEOXYCYTIDINE-5'-MONOPHOSPHATE |
| Formula: | C9 H11 Cl N3 O7 P |
| Formal charge: | 0 |
| Formula weight: | 339.626 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1(2H)-yl)-3-oxotetrahydrofuran-2-yl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.7.6 | [(2R,5R)-5-(4-azanyl-5-chloranyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanylidene-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(Cl)=C1)CC2=O |
| InChI | InChI | 1.03 | InChI=1S/C9H11ClN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,6-7H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t6-,7-/m1/s1 |
| InChIKey | InChI | 1.03 | ALLUETJMPVZHQY-RNFRBKRXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)N(C=C1Cl)[C@H]2CC(=O)[C@@H](CO[P](O)(O)=O)O2 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)N(C=C1Cl)[CH]2CC(=O)[CH](CO[P](O)(O)=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1[C@@H](O[C@@H](C1=O)COP(=O)(O)O)N2C=C(C(=NC2=O)N)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1C(OC(C1=O)COP(=O)(O)O)N2C=C(C(=NC2=O)N)Cl |
