methyl 4-[(2,9-dimethyl-6-oxidanylidene-3H-purin-8-yl)sulfanylmethyl]benzoate

Systemtic Name: methyl 4-[(2,9-dimethyl-6-oxidanylidene-3H-purin-8-yl)sulfanylmethyl]benzoate Openeye Name: methyl 4-[(2,9-dimethyl-6-oxo-3H-purin-8-yl)sulfanylmethyl]benzoate CAS Name: 4-[[(2,9-dimethyl-6-oxo-3H-purin-8-yl)thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(2,9-dimethyl-6-oxo-3H-purin-8-yl)sulfanylmethyl]benzoate Traditional Name: 4-[[(6-keto-2,9-dimethyl-3H-purin-8-yl)thio]methyl]benzoic acid methyl ester Formula: C16H16N4O3S MolecularWeight: 344.38824

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=O)C2=C(N1)N(C(=N2)SCC3=CC=C(C=C3)C(=O)OC)C

Isomeric SMILES

CC1=NC(=O)C2=C(N1)N(C(=N2)SCC3=CC=C(C=C3)C(=O)OC)C

InChI

InChI=1S/C16H16N4O3S/c1-9-17-13-12(14(21)18-9)19-16(20(13)2)24-8-10-4-6-11(7-5-10)15(22)23-3/h4-7H,8H2,1-3H3,(H,17,18,21)