4-[[3-(3-methylsulfanylphenyl)-2,6-bis(oxidanylidene)-7H-purin-1-yl]methyl]benzoic acid

Systemtic Name: 4-[[3-(3-methylsulfanylphenyl)-2,6-bis(oxidanylidene)-7H-purin-1-yl]methyl]benzoic acid Openeye Name: 4-[[3-(3-methylsulfanylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid CAS Name: 4-[[3-[3-(methylthio)phenyl]-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid IUPAC Name: 4-[[3-(3-methylsulfanylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid Traditional Name: 4-[[2,6-diketo-3-[3-(methylthio)phenyl]-7H-purin-1-yl]methyl]benzoic acid Formula: C20H16N4O4S MolecularWeight: 408.43044

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC(=C1)N2C3=C(C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)O)NC=N3

Isomeric SMILES

CSC1=CC=CC(=C1)N2C3=C(C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)O)NC=N3

InChI

InChI=1S/C20H16N4O4S/c1-29-15-4-2-3-14(9-15)24-17-16(21-11-22-17)18(25)23(20(24)28)10-12-5-7-13(8-6-12)19(26)27/h2-9,11H,10H2,1H3,(H,21,22)(H,26,27)