methyl 2-[2-[(9-methyl-6-oxidanylidene-3H-purin-8-yl)sulfanyl]ethanoylamino]benzoate

Systemtic Name: methyl 2-[2-[(9-methyl-6-oxidanylidene-3H-purin-8-yl)sulfanyl]ethanoylamino]benzoate Openeye Name: methyl 2-[[2-[(9-methyl-6-oxo-3H-purin-8-yl)sulfanyl]acetyl]amino]benzoate CAS Name: 2-[[2-[(9-methyl-6-oxo-3H-purin-8-yl)thio]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[2-[(9-methyl-6-oxo-3H-purin-8-yl)sulfanyl]acetyl]amino]benzoate Traditional Name: 2-[[2-[(6-keto-9-methyl-3H-purin-8-yl)thio]acetyl]amino]benzoic acid methyl ester Formula: C16H15N5O4S MolecularWeight: 373.3864

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N=CN2)N=C1SCC(=O)NC3=CC=CC=C3C(=O)OC

Isomeric SMILES

CN1C2=C(C(=O)N=CN2)N=C1SCC(=O)NC3=CC=CC=C3C(=O)OC

InChI

InChI=1S/C16H15N5O4S/c1-21-13-12(14(23)18-8-17-13)20-16(21)26-7-11(22)19-10-6-4-3-5-9(10)15(24)25-2/h3-6,8H,7H2,1-2H3,(H,19,22)(H,17,18,23)