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CHEBI:78246 - oxythiamine chloride

Default Structure
ChEBI IDCHEBI:78246
ChEBI Nameoxythiamine chloride
Stars
DefinitionA organic chloride salt having oxythiamine as the counterion.
Last Modified14 April 2014
SubmitterSteve
DownloadsMolfile
FormulaC12H16N3O2S.Cl
Net Charge0
Average Mass301.799
Monoisotopic Mass301.06518
SMILESCc1ncc(C[n+]2csc(CCO)c2C)c(O)n1.[Cl-]
InChIInChI=1S/C12H15N3O2S.ClH/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;1H
InChIKeyRNUAEUWXRHCGKX-UHFFFAOYSA-N
Roles Classification
Biological Roles:
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.
vitamin B1 antagonist  An antagonist which acts by inhibiting the action of vitamin B1
ChEBI Ontology
Outgoing Relation(s)
oxythiamine chloride (CHEBI:78246) has part oxythiamine(1+) (CHEBI:78249)
oxythiamine chloride (CHEBI:78246) has role antimetabolite (CHEBI:35221)
oxythiamine chloride (CHEBI:78246) has role vitamin B1 antagonist (CHEBI:78248)
oxythiamine chloride (CHEBI:78246) is a organic chloride salt (CHEBI:36094)
Incoming Relation(s)
oxythiamine chloride hydrochloride (CHEBI:78244) has part oxythiamine chloride (CHEBI:78246)
IUPAC Name 
5-(2-hydroxyethyl)-4-methyl-3-[(2-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)methyl]-1,3-thiazol-3-ium chloride
Synonyms  Source
4-HydroxythiamineChemIDplus
HydroxythiamineChemIDplus
oxythiamineChEBI
Registry NumbersSources
Reaxys:5326755Reaxys
CAS:582-36-5ChemIDplus
Citations