CHEBI:72458 - oxythiamine(1+) pyrophosphate

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ChEBI Name oxythiamine(1+) pyrophosphate
ChEBI ID CHEBI:72458
Definition A 1,3-thiazolium cation that is the cationic form of oxythiamine pyrophosphate
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C12H18N3O8P2S
Net Charge +1
Average Mass 426.29900
Monoisotopic Mass 426.02844
InChI InChI=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
InChIKey FBFAORFKQFQJGN-UHFFFAOYSA-O
SMILES Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(O)n1
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
oxythiamine diphosphate ChEBI
oxythiamine pyrophosphate ChEBI
oxythiamine(1+) diphosphate ChEBI
Manual Xref Database
D2X PDBeChem
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Registry Number Type Source
4048730 Reaxys Registry Number Reaxys
Last Modified
14 February 2013