GCQ
GEMCITABINE DIPHOSPHATE
| Created: | 2005-11-22 |
| Last modified: | 2020-06-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 39 |
| Chiral Atom Count | 4 |
| Bond Count | 40 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| 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 |
| Systematic Name (OpenEye OEToolkits) | [(2R,3R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4,4-difluoro-3-hydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate |
| Formula | C9 H13 F2 N3 O10 P2 |
| Molecular Weight | 423.158 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| 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 | 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 | 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 |
| Canonical SMILES | 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 |
| Canonical SMILES | 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 |
| 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 |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 6420157 |
