Chem
J-GLOBAL ID：200907024160009990   Nikkaji number：J48.715E

Theophylline-8-acetic acid

テオフィリン-8-酢酸
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C9H10N4O4
Molecular formula furigana： C9-H10-N4-O4
Molecular weight： 238.203
InChI： InChI=1S/C9H10N4O4/c1-12-7-6(8(16)13(2)9(12)17)10-4(11-7)3-5(14)15/h3H2,1-2H3,(H,10,11)(H,14,15)
InChI key： ROGKZDYGTGQMHE-UHFFFAOYSA-N
SMILES： Cn1c2nc(CC(=O)O)[nH]c2c(=O)n(C)c1=O
Systematic name  (3)：
  • 2,3,6,7-テトラヒドロ-1,3-ジメチル-2,6-ジオキソ-1H-プリン-8-酢酸
  • 2-(1,3-ジメチル-2,6-ジオキソ-2,3,6,7-テトラヒドロ-1H-プリン-8-イル)酢酸
  • 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)acetic acid
Other name (3)：
  • テオフィリン-8-酢酸
  • Theophylline-8-acetic acid
  • 2,3,6,7-Tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purine-8-acetic acid
CAS registry number： 5439-51-0
Regulation number (1)：
  • XH3854000
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