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

Systemtic Name: methyl 4-[[3-(3-methylsulfanylphenyl)-2,6-bis(oxidanylidene)-7H-purin-1-yl]methyl]benzoate Openeye Name: methyl 4-[[3-(3-methylsulfanylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoate CAS Name: 4-[[3-[3-(methylthio)phenyl]-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[3-(3-methylsulfanylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoate Traditional Name: 4-[[2,6-diketo-3-[3-(methylthio)phenyl]-7H-purin-1-yl]methyl]benzoic acid methyl ester Formula: C21H18N4O4S MolecularWeight: 422.45702

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CN2C(=O)C3=C(N=CN3)N(C2=O)C4=CC(=CC=C4)SC

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CN2C(=O)C3=C(N=CN3)N(C2=O)C4=CC(=CC=C4)SC

InChI

InChI=1S/C21H18N4O4S/c1-29-20(27)14-8-6-13(7-9-14)11-24-19(26)17-18(23-12-22-17)25(21(24)28)15-4-3-5-16(10-15)30-2/h3-10,12H,11H2,1-2H3,(H,22,23)