3-methyl-7-[2-(4-methylphenyl)sulfanylethyl]-8-[4-(phenylmethyl)piperidin-1-yl]purine-2,6-dione

Systemtic Name: 3-methyl-7-[2-(4-methylphenyl)sulfanylethyl]-8-[4-(phenylmethyl)piperidin-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzyl-1-piperidyl)-3-methyl-7-[2-(p-tolylsulfanyl)ethyl]purine-2,6-dione CAS Name: 3-methyl-7-[2-[(4-methylphenyl)thio]ethyl]-8-[4-(phenylmethyl)-1-piperidinyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperidin-1-yl)-3-methyl-7-[2-(4-methylphenyl)sulfanylethyl]purine-2,6-dione Traditional Name: 8-(4-benzylpiperidino)-3-methyl-7-[2-(p-tolylthio)ethyl]xanthine Formula: C27H31N5O2S MolecularWeight: 489.63234

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCN2C3=C(N=C2N4CCC(CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)SCCN2C3=C(N=C2N4CCC(CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C

InChI

InChI=1S/C27H31N5O2S/c1-19-8-10-22(11-9-19)35-17-16-32-23-24(30(2)27(34)29-25(23)33)28-26(32)31-14-12-21(13-15-31)18-20-6-4-3-5-7-20/h3-11,21H,12-18H2,1-2H3,(H,29,33,34)