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DFT

Summary
Name:1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE-5'MONOPHOSPHATE
Formula:C12 H15 F2 O6 P
Formal charge:0
Formula weight:324.214 Da
Component type:DNA LINKING

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1R)-1,4-anhydro-2-deoxy-1-(2,4-difluoro-5-methylphenyl)-5-O-phosphono-D-erythro-pentitol
OpenEye OEToolkits1.5.0[(2R,3S,5R)-5-(2,4-difluoro-5-methyl-phenyl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=P(OCC2OC(c1cc(c(F)cc1F)C)CC2O)(O)O
SMILES_CANONICALCACTVS3.341Cc1cc([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)c(F)cc1F
SMILESCACTVS3.341Cc1cc([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)c(F)cc1F
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1cc(c(cc1F)F)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
SMILESOpenEye OEToolkits1.5.0Cc1cc(c(cc1F)F)C2CC(C(O2)COP(=O)(O)O)O
InChIInChI1.03InChI=1S/C12H15F2O6P/c1-6-2-7(9(14)3-8(6)13)11-4-10(15)12(20-11)5-19-21(16,17)18/h2-3,10-12,15H,4-5H2,1H3,(H2,16,17,18)/t10-,11+,12+/m0/s1
InChIKeyInChI1.03NMMWBGNJJMNAIJ-QJPTWQEYSA-N

222415

건을2024-07-10부터공개중

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