1,3-dimethyl-7H-purine-2,6-dione ethanoate

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione ethanoate Openeye Name: 1,3-dimethyl-7H-purine-2,6-dione acetate CAS Name: 1,3-dimethyl-7H-purine-2,6-dione acetate IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione acetate Traditional Name: theophylline acetate Formula: C9H11N4O4- MolecularWeight: 239.20804

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)[O-].CN1C2=C(C(=O)N(C1=O)C)NC=N2

Isomeric SMILES

CC(=O)[O-].CN1C2=C(C(=O)N(C1=O)C)NC=N2

InChI

InChI=1S/C7H8N4O2.C2H4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-2(3)4/h3H,1-2H3,(H,8,9);1H3,(H,3,4)/p-1