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

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; ethanoic acid; piperazine Openeye Name: acetic acid; 1,3-dimethyl-7H-purine-2,6-dione; piperazine CAS Name: acetic acid; 1,3-dimethyl-7H-purine-2,6-dione; piperazine IUPAC Name: acetic acid; 1,3-dimethyl-7H-purine-2,6-dione; piperazine Traditional Name: acetic acid; piperazine; theophylline Formula: C13H22N6O4 MolecularWeight: 326.35158

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)O.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C1CNCCN1

Isomeric SMILES

CC(=O)O.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C1CNCCN1

InChI

InChI=1S/C7H8N4O2.C4H10N2.C2H4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-2-6-4-3-5-1;1-2(3)4/h3H,1-2H3,(H,8,9);5-6H,1-4H2;1H3,(H,3,4)