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> Main
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
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This entity has been manually annotated by the ChEBI Team.
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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 (Br
o
nsted 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
View more database links
Registry Number
Type
Source
4048730
Reaxys Registry Number
Reaxys
Last Modified
14 February 2013