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ChEBI
> Main
CHEBI:45395 - pyrithiamine pyrophosphate
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ChEBI Name
pyrithiamine pyrophosphate
ChEBI ID
CHEBI:45395
Definition
A pyridinium ion that is the
O
-pyrophosphoryl derivative of pyrithiamine.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C14H21N4O7P2
Net Charge
+1
Average Mass
419.28670
Monoisotopic Mass
419.08800
InChI
InChI=1S/C14H20N4O7P2/c1-
10-
12(5-
7-
24-
27(22,23)
25-
26(19,20)
21)
4-
3-
6-
18(10)
9-
13-
8-
16-
11(2)
17-
14(13)
15/h3-
4,6,8H,5,7,9H2,1-
2H3,(H4-
,15,16,17,19,20,21,22,23)
/p+1
InChIKey
ZHKSTKOYQKNDSJ-UHFFFAOYSA-O
SMILES
Cc1ncc(C[n+]2cccc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(N)n1
Roles Classification
Biological Role
(s):
antimicrobial agent
A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
pyrithiamine pyrophosphate (
CHEBI:45395
)
has functional parent
pyrithiamine (
CHEBI:72290
)
pyrithiamine pyrophosphate (
CHEBI:45395
)
has role
antimicrobial agent (
CHEBI:33281
)
pyrithiamine pyrophosphate (
CHEBI:45395
)
is a
pyridinium ion (
CHEBI:50334
)
IUPAC Name
1-
[(4-
amino-
2-
methylpyrimidin-
5-
yl)methyl]-
3-
(2-
{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-
2-
methylpyridinium
Synonym
Source
pyrithiamine diphosphate
ChEBI
Manual Xrefs
Databases
DB04768
DrugBank
PYI
PDBeChem
View more database links
Registry Number
Type
Source
18817484
Reaxys Registry Number
Reaxys
Citations
Types
Sources
16356850
PubMed citation
Europe PMC
16365036
PubMed citation
Europe PMC
16728979
PubMed citation
Europe PMC
179991
PubMed citation
Europe PMC
18533652
PubMed citation
Europe PMC
Last Modified
13 February 2013