Theophylline-acetic acid

Molecular Formula: C₉H₁₀N₄O₄

InChI: InChI=1/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)/f/h14H

InChIKey: InChIKey=HCYFGRCYSCXKNQ-YHMJCDSICD
SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O

Names:
    NSC52996
    Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-
    Theophylline-acetic acid
    2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetic acid
    652-37-9
    7H-Purine-7-acetic acid, 1,2,3, 6-tetrahydro-1,3-dimethyl-2,6-dioxo-
    7-Theophyllineacetic acid
    7-(Carboxymethyl)theophylline

Registries:
    PubChem CID 69550
    PubChem ID 103730