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CHEBI:78249 - oxythiamine(1+)

Default Structure
ChEBI IDCHEBI:78249
ChEBI Nameoxythiamine(1+)
Stars
DefinitionA 1,3-thiazolium cation that is 5-(2-hydroxyethyl)-4-methyl-1,3-thiazole alkylated at the N3 position by a (2-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)methyl group.
Last Modified13 October 2014
SubmitterSteve
DownloadsMolfile
FormulaC12H16N3O2S
Net Charge+1
Average Mass266.346
Monoisotopic Mass266.09577
SMILESCc1ncc(C[n+]2csc(CCO)c2C)c(O)n1
InChIInChI=1S/C12H15N3O2S/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/p+1
InChIKeySRDGSXVLAVRBLU-UHFFFAOYSA-O
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(1+) (CHEBI:78249) has role antimetabolite (CHEBI:35221)
oxythiamine(1+) (CHEBI:78249) has role vitamin B1 antagonist (CHEBI:78248)
oxythiamine(1+) (CHEBI:78249) is a 1,3-thiazolium cation (CHEBI:63048)
Incoming Relation(s)
oxythiamine chloride (CHEBI:78246) has part oxythiamine(1+) (CHEBI:78249)
IUPAC Name 
5-(2-hydroxyethyl)-4-methyl-3-[(2-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)methyl]-1,3-thiazol-3-ium
Synonyms  Source
HydroxythiamineChemIDplus
oxythiamineChEBI
Registry NumbersSources
Reaxys:4153910Reaxys
CAS:136-16-3ChemIDplus
Citations