methyl 2-[2-[[9-(4-methylphenyl)-6-oxidanylidene-3H-purin-8-yl]sulfanyl]ethanoylamino]benzoate

Systemtic Name: methyl 2-[2-[[9-(4-methylphenyl)-6-oxidanylidene-3H-purin-8-yl]sulfanyl]ethanoylamino]benzoate Openeye Name: methyl 2-[[2-[[6-oxo-9-(p-tolyl)-3H-purin-8-yl]sulfanyl]acetyl]amino]benzoate CAS Name: 2-[[2-[[9-(4-methylphenyl)-6-oxo-3H-purin-8-yl]thio]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-3H-purin-8-yl]sulfanyl]acetyl]amino]benzoate Traditional Name: 2-[[2-[[6-keto-9-(p-tolyl)-3H-purin-8-yl]thio]acetyl]amino]benzoic acid methyl ester Formula: C22H19N5O4S MolecularWeight: 449.48236

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N2C3=C(C(=O)N=CN3)N=C2SCC(=O)NC4=CC=CC=C4C(=O)OC

Isomeric SMILES

CC1=CC=C(C=C1)N2C3=C(C(=O)N=CN3)N=C2SCC(=O)NC4=CC=CC=C4C(=O)OC

InChI

InChI=1S/C22H19N5O4S/c1-13-7-9-14(10-8-13)27-19-18(20(29)24-12-23-19)26-22(27)32-11-17(28)25-16-6-4-3-5-15(16)21(30)31-2/h3-10,12H,11H2,1-2H3,(H,25,28)(H,23,24,29)