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Record Information
HMDB StatusNot Available
Creation Date2024-02-20 23:49:47 UTC
Update Date2025-03-21 18:02:27 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00038041
Frequency92.1
Structure
Chemical FormulaC12H17N3O4PS+
Molecular Mass330.0672
SMILESCc1c(CCOP(=O)(O)O)sc[n+]1Cc1cccnc1N
InChI KeyUHMGOOTYKBXPII-UHFFFAOYSA-O
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classpyridines and derivatives
Subclass halopyridines
Direct Parent polyhalopyridines
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • 2-halopyridines
  • 4,5-disubstituted thiazoles
  • azacyclic compounds
  • heteroaromatic compounds
  • hydrocarbon derivatives
  • hydroxypyridines
  • imidolactams
  • methylpyridines
  • monoalkyl phosphates
  • organic cations
  • organic oxides
  • organooxygen compounds
  • organopnictogen compounds
  • primary amines
    • Substituents
  • aromatic heteromonocyclic compound
  • polyhalopyridine
  • organic oxide
  • organonitrogen compound
  • organopnictogen compound
  • 2-halopyridine
  • organic cation
  • imidolactam
  • azole
  • azacycle
  • heteroaromatic compound
  • hydroxypyridine
  • methylpyridine
  • 4,5-disubstituted 1,3-thiazole
  • organic oxygen compound
  • phosphoric acid ester
  • monoalkyl phosphate
  • hydrocarbon derivative
  • primary amine
  • organic nitrogen compound
  • thiazole
  • organic phosphoric acid derivative
  • amine
  • alkyl phosphate
  • organooxygen compound