1,3-dimethyl-7H-purine-2,6-dione; 2-methylpropyl 2-nitrooxyethanoate

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; 2-methylpropyl 2-nitrooxyethanoate Openeye Name: 1,3-dimethyl-7H-purine-2,6-dione; isobutyl 2-nitrooxyacetate CAS Name: 1,3-dimethyl-7H-purine-2,6-dione; 2-nitrooxyacetic acid 2-methylpropyl ester IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione; 2-methylpropyl 2-nitrooxyacetate Traditional Name: 2-nitrooxyacetic acid isobutyl ester; theophylline Formula: C13H19N5O7 MolecularWeight: 357.31926

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C7H8N4O2.C6H11NO5/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-5(2)3-11-6(8)4-12-7(9)10/h3H,1-2H3,(H,8,9);5H,3-4H2,1-2H3