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CHEBI:78244 - oxythiamine chloride hydrochloride

ChEBI IDCHEBI:78244
ChEBI Nameoxythiamine chloride hydrochloride
Stars
DefinitionA hydrochloride obtained by combining oxythiamine chloride with one molar equivalent of hydrochloric acid.
Last Modified14 April 2014
SubmitterSteve
DownloadsMolfile
FormulaC12H16N3O2S.Cl.HCl
Net Charge0
Average Mass338.260
Monoisotopic Mass337.04185
SMILESCc1ncc(C[n+]2csc(CCO)c2C)c(O)n1.Cl.[Cl-]
InChIInChI=1S/C12H15N3O2S.2ClH/c1-8-11(3-4-16)18-7-15(8)6-10-5-13-9(2)14-12(10)17;;/h5,7,16H,3-4,6H2,1-2H3;2*1H
InChIKeyHGYQKVVWNZFPJS-UHFFFAOYSA-N
Roles Classification
Biological Roles:
vitamin B1 antagonist  An antagonist which acts by inhibiting the action of vitamin B1
antimetabolite  A substance which is structurally similar to a metabolite but which competes with it or replaces it, and so prevents or reduces its normal utilization.
ChEBI Ontology
Outgoing Relation(s)
oxythiamine chloride hydrochloride (CHEBI:78244) has part oxythiamine chloride (CHEBI:78246)
oxythiamine chloride hydrochloride (CHEBI:78244) has role antimetabolite (CHEBI:35221)
oxythiamine chloride hydrochloride (CHEBI:78244) has role vitamin B1 antagonist (CHEBI:78248)
oxythiamine chloride hydrochloride (CHEBI:78244) is a hydrochloride (CHEBI:36807)
IUPAC Name 
5-(2-hydroxyethyl)-4-methyl-3-[(2-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)methyl]-1,3-thiazol-3-ium chloride hydrochloride
Synonyms  Source
Hydroxythiamine chloride hydrochlorideChemIDplus
Oxythiamine chloride HClChemIDplus
Registry NumbersSources
Reaxys:4919499Reaxys
CAS:614-05-1ChemIDplus
Citations