3-[1,3-dimethyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]benzoic acid

Systemtic Name: 3-[1,3-dimethyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]benzoic acid Openeye Name: 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzoic acid CAS Name: 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzoic acid IUPAC Name: 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzoic acid Traditional Name: 3-(2,6-diketo-1,3-dimethyl-7H-purin-8-yl)benzoic acid Formula: C14H12N4O4 MolecularWeight: 300.26948

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC(=CC=C3)C(=O)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC(=CC=C3)C(=O)O

InChI

InChI=1S/C14H12N4O4/c1-17-11-9(12(19)18(2)14(17)22)15-10(16-11)7-4-3-5-8(6-7)13(20)21/h3-6H,1-2H3,(H,15,16)(H,20,21)