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

Systemtic Name: calcium; 1,3-dimethyl-7H-purine-2,6-dione; 2-oxidanylbenzoate Openeye Name: calcium; 1,3-dimethyl-7H-purine-2,6-dione; 2-hydroxybenzoate CAS Name: calcium; 1,3-dimethyl-7H-purine-2,6-dione; 2-hydroxybenzoate IUPAC Name: calcium; 1,3-dimethyl-7H-purine-2,6-dione; 2-hydroxybenzoate Traditional Name: calcium; salicylate; theophylline Formula: C21H18CaN4O8 MolecularWeight: 494.46762

Click to see the large picture

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.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.C1=CC=C(C(=C1)C(=O)[O-])O.[Ca+2]

InChI

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