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.
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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
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Registry Number Type Source
18817484 Reaxys Registry Number Reaxys
Citations Waiting for 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