calcium; 1,3-dimethyl-4H-purine-2,6-dione; 2-oxidanylbenzoate

Systemtic Name: calcium; 1,3-dimethyl-4H-purine-2,6-dione; 2-oxidanylbenzoate Openeye Name: calcium; 1,3-dimethyl-4H-purine-2,6-dione; 2-hydroxybenzoate CAS Name: calcium; 1,3-dimethyl-4H-purine-2,6-dione; 2-hydroxybenzoate IUPAC Name: calcium; 1,3-dimethyl-4H-purine-2,6-dione; 2-hydroxybenzoate Traditional Name: calcium; 1,3-dimethyl-4H-purine-2,6-quinone; salicylate Formula: C14H13CaN4O5+ MolecularWeight: 357.35482

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2C(=NC=N2)C(=O)N(C1=O)C.C1=CC=C(C(=C1)C(=O)[O-])O.[Ca+2]

Isomeric SMILES

CN1C2C(=NC=N2)C(=O)N(C1=O)C.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;/h3,5H,1-2H3;1-4,8H,(H,9,10);/q;;+2/p-1