FTP

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Summary

Name:3-(4-AMINO-2-TRIFLUOROMETHYL-PYRIMIDIN-5-YLMETHYL)-4-METHYL-5-(2-PHOSPHONATOOXY-ETHYL)-THIAZOL-3-IUM
Synonyms:TRIFLUORO-THIAMIN PHOSPHATE
Formula:C12 H13 F3 N4 O4 P S
Formal charge:-1
Molecular weight:397.29 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042-(3-{[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl}-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl phosphate
OpenEye OEToolkits1.5.02-[3-[[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04FC(F)(F)c1nc(c(cn1)C[n+]2c(c(sc2)CCOP([O-])([O-])=O)C)N
SMILES_CANONICALCACTVS3.341Cc1c(CCO[P]([O-])([O-])=O)sc[n+]1Cc2cnc(nc2N)C(F)(F)F
SMILESCACTVS3.341Cc1c(CCO[P]([O-])([O-])=O)sc[n+]1Cc2cnc(nc2N)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C(F)(F)F)CCOP(=O)([O-])[O-]
SMILESOpenEye OEToolkits1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C(F)(F)F)CCOP(=O)([O-])[O-]
InChIInChI1.03InChI=1S/C12H14F3N4O4PS/c1-7-9(2-3-23-24(20,21)22)25-6-19(7)5-8-4-17-11(12(13,14)15)18-10(8)16/h4,6H,2-3,5H2,1H3,(H3-,16,17,18,20,21,22)/p-1
InChIKeyInChI1.03ZIBIECXVPMYJCV-UHFFFAOYSA-M