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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:14:11 UTC
Update Date2025-03-25 00:58:55 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02233698
Frequency0.5
Structure
Chemical FormulaC22H28N9O4S+
Molecular Mass514.1979
SMILESCc1ncc(C[n+]2csc(CCOCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)c2C)c(N)n1
InChI KeySNGCHQGYQNDLBH-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classdiazines
Subclass pyrimidines and pyrimidine derivatives
Direct Parent thiamines
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • 1,2-diols
  • 4,5-disubstituted thiazoles
  • azacyclic compounds
  • dialkyl ethers
  • heteroaromatic compounds
  • hydrocarbon derivatives
  • imidazoles
  • imidolactams
  • monosaccharides
  • n-substituted imidazoles
  • organic cations
  • organopnictogen compounds
  • oxacyclic compounds
  • primary amines
  • purine nucleosides
  • purines and purine derivatives
  • secondary alcohols
  • tetrahydrofurans
    • Substituents
  • ether
  • monosaccharide
  • imidazopyrimidine
  • dialkyl ether
  • saccharide
  • aromatic heteropolycyclic compound
  • imidazole
  • thiamine
  • organonitrogen compound
  • organopnictogen compound
  • organic cation
  • imidolactam
  • azole
  • 1,2-diol
  • n-substituted imidazole
  • alcohol
  • azacycle
  • tetrahydrofuran
  • purine nucleoside
  • heteroaromatic compound
  • 4,5-disubstituted 1,3-thiazole
  • oxacycle
  • organic oxygen compound
  • secondary alcohol
  • hydrocarbon derivative
  • primary amine
  • purine
  • organic nitrogen compound
  • thiazole
  • amine
  • organooxygen compound