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

Systemtic Name: 2-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]sulfanyl]benzoic acid Openeye Name: 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]benzoic acid CAS Name: 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)thio]benzoic acid IUPAC Name: 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]benzoic acid Traditional Name: 2-[(2,6-diketo-1,3-dimethyl-7H-purin-8-yl)thio]benzoic acid Formula: C14H12N4O4S MolecularWeight: 332.33448

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SC3=CC=CC=C3C(=O)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SC3=CC=CC=C3C(=O)O

InChI

InChI=1S/C14H12N4O4S/c1-17-10-9(11(19)18(2)14(17)22)15-13(16-10)23-8-6-4-3-5-7(8)12(20)21/h3-6H,1-2H3,(H,15,16)(H,20,21)