FTP

3-(4-AMINO-2-TRIFLUOROMETHYL-PYRIMIDIN-5-YLMETHYL)-4-METHYL-5-(2-PHOSPHONATOOXY-ETHYL)-THIAZOL-3-IUM

Created: 2000-11-14
Last modified:  2021-03-01

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Chemical Details

Formal Charge-1
Atom Count38
Chiral Atom Count0
Bond Count39
Aromatic Bond Count11
2D diagram of FTP
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Chemical Component Summary

Name3-(4-AMINO-2-TRIFLUOROMETHYL-PYRIMIDIN-5-YLMETHYL)-4-METHYL-5-(2-PHOSPHONATOOXY-ETHYL)-THIAZOL-3-IUM
SynonymsTRIFLUORO-THIAMIN PHOSPHATE
Systematic Name (OpenEye OEToolkits)2-[3-[[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphate
FormulaC12 H13 F3 N4 O4 P S
Molecular Weight397.29
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04FC(F)(F)c1nc(c(cn1)C[n+]2c(c(sc2)CCOP([O-])([O-])=O)C)N
SMILESCACTVS3.341Cc1c(CCO[P]([O-])([O-])=O)sc[n+]1Cc2cnc(nc2N)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C(F)(F)F)CCOP(=O)([O-])[O-]
Canonical SMILESCACTVS3.341 Cc1c(CCO[P]([O-])([O-])=O)sc[n+]1Cc2cnc(nc2N)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1c(sc[n+]1Cc2cnc(nc2N)C(F)(F)F)CCOP(=O)([O-])[O-]
InChIInChI1.03 InChI=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
InChIKeyInChI1.03 ZIBIECXVPMYJCV-UHFFFAOYSA-M

Drug Info: DrugBank

DrugBank IDDB02254 
NameTrifluoro-thiamin phosphate
Groups experimental
SynonymsTrifluoro-thiamin phosphate

Drug Targets

NameTarget SequencePharmacological ActionActions
Thiamine-phosphate synthaseMTRISREMMKELLSVYFIMGSNNTKADPVTVVQKALKGGATLYQFREKGG...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 4631605