GCQ
Summary
| Name: | GEMCITABINE DIPHOSPHATE |
| Synonyms: | ((2R,3R,5R)-5-(4-AMINO-2-OXOPYRIMIDIN-1(2H)-YL)-4,4-DIFLUORO-3-HYDROXYTETRAHYDROFURAN-2-YL)METHYL TRIHYDROGEN DIPHOSPHATE |
| Formula: | C9 H13 F2 N3 O10 P2 |
| Formal charge: | 0 |
| Formula weight: | 423.158 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2'-deoxy-2',2'-difluorocytidine 5'-(trihydrogen diphosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4,4-difluoro-3-hydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(F)(F)C2O |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)C2(F)F |
| SMILES | CACTVS | 3.341 | NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)C2(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO[P@](=O)(O)OP(=O)(O)O)O)(F)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C9H13F2N3O10P2/c10-9(11)6(15)4(3-22-26(20,21)24-25(17,18)19)23-7(9)14-2-1-5(12)13-8(14)16/h1-2,4,6-7,15H,3H2,(H,20,21)(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1 |
| InChIKey | InChI | 1.03 | FRQISCZGNNXEMD-QPPQHZFASA-N |
