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

Systemtic Name: 2-[2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethylsulfanyl]benzoic acid Openeye Name: 2-[2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)ethylsulfanyl]benzoic acid CAS Name: 2-[2-(1,3-dimethyl-2,6-dioxo-7-purinyl)ethylthio]benzoic acid IUPAC Name: 2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylsulfanyl]benzoic acid Traditional Name: 2-[2-(2,6-diketo-1,3-dimethyl-purin-7-yl)ethylthio]benzoic acid Formula: C16H16N4O4S MolecularWeight: 360.38764

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCSC3=CC=CC=C3C(=O)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCSC3=CC=CC=C3C(=O)O

InChI

InChI=1S/C16H16N4O4S/c1-18-13-12(14(21)19(2)16(18)24)20(9-17-13)7-8-25-11-6-4-3-5-10(11)15(22)23/h3-6,9H,7-8H2,1-2H3,(H,22,23)