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CHEBI:72458 - oxythiamine(1+) pyrophosphate

ChEBI IDCHEBI:72458
ChEBI Nameoxythiamine(1+) pyrophosphate
Stars
DefinitionA 1,3-thiazolium cation that is the cationic form of oxythiamine pyrophosphate
Last Modified14 February 2013
SubmitterSteve
DownloadsMolfile
FormulaC12H18N3O8P2S
Net Charge+1
Average Mass426.304
Monoisotopic Mass426.02844
SMILESCc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(O)n1
InChIInChI=1S/C12H17N3O8P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-15(8)6-10-5-13-9(2)14-12(10)16/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,16,17,18,19,20,21)/p+1
InChIKeyFBFAORFKQFQJGN-UHFFFAOYSA-O
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
oxythiamine(1+) pyrophosphate (CHEBI:72458) is a 1,3-thiazolium cation (CHEBI:63048)
oxythiamine(1+) pyrophosphate (CHEBI:72458) is a thiamine phosphate (CHEBI:26945)
IUPAC Name 
3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
Synonyms  Source
oxythiamine(1+) diphosphateChEBI
oxythiamine diphosphateChEBI
oxythiamine pyrophosphateChEBI
Manual XrefsDatabases
D2XPDBeChem
Registry NumbersSources
Reaxys:4048730Reaxys