methyl 4-[[3,7-dimethyl-2,6-bis(oxidanylidene)-8-sulfanylidene-9H-purin-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[3,7-dimethyl-2,6-bis(oxidanylidene)-8-sulfanylidene-9H-purin-1-yl]methyl]benzoate Openeye Name: methyl 4-[(3,7-dimethyl-2,6-dioxo-8-thioxo-9H-purin-1-yl)methyl]benzoate CAS Name: 4-[(3,7-dimethyl-2,6-dioxo-8-sulfanylidene-9H-purin-1-yl)methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(3,7-dimethyl-2,6-dioxo-8-sulfanylidene-9H-purin-1-yl)methyl]benzoate Traditional Name: 4-[(2,6-diketo-3,7-dimethyl-8-thioxo-9H-purin-1-yl)methyl]benzoic acid methyl ester Formula: C16H16N4O4S MolecularWeight: 360.38764

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(NC1=S)N(C(=O)N(C2=O)CC3=CC=C(C=C3)C(=O)OC)C

Isomeric SMILES

CN1C2=C(NC1=S)N(C(=O)N(C2=O)CC3=CC=C(C=C3)C(=O)OC)C

InChI

InChI=1S/C16H16N4O4S/c1-18-11-12(17-15(18)25)19(2)16(23)20(13(11)21)8-9-4-6-10(7-5-9)14(22)24-3/h4-7H,8H2,1-3H3,(H,17,25)