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GEO

Summary
Name:GEMCITABINE
Synonyms:2',2'-DIFLUORODEOXYCYTIDINE
Formula:C9 H11 F2 N3 O4
Formal charge:0
Formula weight:263.198 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042'-deoxy-2',2'-difluorocytidine
OpenEye OEToolkits1.5.04-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C1N=C(N)C=CN1C2OC(C(O)C2(F)F)CO
SMILES_CANONICALCACTVS3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F
SMILESCACTVS3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)C2(F)F
SMILES_CANONICALOpenEye OEToolkits1.5.0C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F
SMILESOpenEye OEToolkits1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F
InChIInChI1.03InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
InChIKeyInChI1.03SDUQYLNIPVEERB-QPPQHZFASA-N

225158

PDB entries from 2024-09-18

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