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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:20:56 UTC
Update Date2025-03-25 01:01:26 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02249216
Frequency0.5
Structure
Chemical FormulaC13H20N4O3PS+
Molecular Mass343.0988
SMILESCO[PH](=O)OCCc1sc[n+](Cc2cnc(C)nc2N)c1C
InChI KeyIINHOQHXRHTNNU-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classdiazines
Subclass pyrimidines and pyrimidine derivatives
Direct Parent thiamines
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • 4,5-disubstituted thiazoles
  • azacyclic compounds
  • heteroaromatic compounds
  • hydrocarbon derivatives
  • imidolactams
  • organic cations
  • organic oxides
  • organooxygen compounds
  • organopnictogen compounds
  • phosphate esters
  • phosphonic acid diesters
  • primary amines
    • Substituents
  • aromatic heteromonocyclic compound
  • azacycle
  • heteroaromatic compound
  • phosphonic acid diester
  • 4,5-disubstituted 1,3-thiazole
  • organic oxide
  • organic oxygen compound
  • phosphoric acid ester
  • thiamine
  • organonitrogen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • primary amine
  • organic nitrogen compound
  • organic cation
  • imidolactam
  • thiazole
  • organic phosphoric acid derivative
  • amine
  • organooxygen compound
  • azole