calcium; 1,3-dimethyl-7H-purine-2,6-dione; 2-oxidanidylbenzoate

Systemtic Name: calcium; 1,3-dimethyl-7H-purine-2,6-dione; 2-oxidanidylbenzoate Openeye Name: calcium; 1,3-dimethyl-7H-purine-2,6-dione; 2-oxidobenzoate CAS Name: calcium; 1,3-dimethyl-7H-purine-2,6-dione; 2-oxidobenzoate IUPAC Name: calcium; 1,3-dimethyl-7H-purine-2,6-dione; 2-oxidobenzoate Traditional Name: calcium; 2-oxidobenzoate; theophylline Formula: C14H12CaN4O5 MolecularWeight: 356.34688

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC=N2.C1=CC=C(C(=C1)C(=O)[O-])[O-].[Ca+2]

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.C1=CC=C(C(=C1)C(=O)[O-])[O-].[Ca+2]

InChI

InChI=1S/C7H8N4O2.C7H6O3.Ca/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;8-6-4-2-1-3-5(6)7(9)10;/h3H,1-2H3,(H,8,9);1-4,8H,(H,9,10);/q;;+2/p-2