calcium; 3,7-dimethylpurine-2,6-dione; 2-oxidanylbenzoate

Systemtic Name: calcium; 3,7-dimethylpurine-2,6-dione; 2-oxidanylbenzoate Openeye Name: calcium; 3,7-dimethylpurine-2,6-dione; 2-hydroxybenzoate CAS Name: calcium; 3,7-dimethylpurine-2,6-dione; 2-hydroxybenzoate IUPAC Name: calcium; 3,7-dimethylpurine-2,6-dione; 2-hydroxybenzoate Traditional Name: calcium; salicylate; theobromine Formula: C21H18CaN4O8 MolecularWeight: 494.46762

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)NC(=O)N2C.C1=CC=C(C(=C1)C(=O)[O-])O.C1=CC=C(C(=C1)C(=O)[O-])O.[Ca+2]

Isomeric SMILES

CN1C=NC2=C1C(=O)NC(=O)N2C.C1=CC=C(C(=C1)C(=O)[O-])O.C1=CC=C(C(=C1)C(=O)[O-])O.[Ca+2]

InChI

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