butanoic acid; 1,3-dimethyl-7H-purine-2,6-dione

Systemtic Name: butanoic acid; 1,3-dimethyl-7H-purine-2,6-dione Openeye Name: butyric acid; 1,3-dimethyl-7H-purine-2,6-dione CAS Name: butanoic acid; 1,3-dimethyl-7H-purine-2,6-dione IUPAC Name: butanoic acid; 1,3-dimethyl-7H-purine-2,6-dione Traditional Name: butyric acid; theophylline Formula: C11H16N4O4 MolecularWeight: 268.26914

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)O.CN1C2=C(C(=O)N(C1=O)C)NC=N2

Isomeric SMILES

CCCC(=O)O.CN1C2=C(C(=O)N(C1=O)C)NC=N2

InChI

InChI=1S/C7H8N4O2.C4H8O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-2-3-4(5)6/h3H,1-2H3,(H,8,9);2-3H2,1H3,(H,5,6)