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CHEBI:45395 - pyrithiamine pyrophosphate

ChEBI IDCHEBI:45395
ChEBI Namepyrithiamine pyrophosphate
Stars
DefinitionA pyridinium ion that is the O-pyrophosphoryl derivative of pyrithiamine.
Last Modified13 February 2013
DownloadsMolfile
FormulaC14H21N4O7P2
Net Charge+1
Average Mass419.291
Monoisotopic Mass419.08800
SMILESCc1ncc(C[n+]2cccc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
InChIInChI=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
InChIKeyZHKSTKOYQKNDSJ-UHFFFAOYSA-O
Roles Classification
Biological Role:
antimicrobial agent  A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
ChEBI Ontology
Outgoing Relation(s)
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 diphosphateChEBI
Manual XrefsDatabases
PYIPDBeChem
DB04768DrugBank
Registry NumbersSources
Reaxys:18817484Reaxys
Citations