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

Systemtic Name: 3-methyl-7-[2-(4-methylphenyl)sulfanylethyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione Openeye Name: 3-methyl-8-(4-methyl-1-piperidyl)-7-[2-(p-tolylsulfanyl)ethyl]purine-2,6-dione CAS Name: 3-methyl-7-[2-[(4-methylphenyl)thio]ethyl]-8-(4-methyl-1-piperidinyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[2-(4-methylphenyl)sulfanylethyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione Traditional Name: 3-methyl-8-(4-methylpiperidino)-7-[2-(p-tolylthio)ethyl]xanthine Formula: C21H27N5O2S MolecularWeight: 413.53638

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(CC1)C2=NC3=C(N2CCSC4=CC=C(C=C4)C)C(=O)NC(=O)N3C

Isomeric SMILES

CC1CCN(CC1)C2=NC3=C(N2CCSC4=CC=C(C=C4)C)C(=O)NC(=O)N3C

InChI

InChI=1S/C21H27N5O2S/c1-14-4-6-16(7-5-14)29-13-12-26-17-18(24(3)21(28)23-19(17)27)22-20(26)25-10-8-15(2)9-11-25/h4-7,15H,8-13H2,1-3H3,(H,23,27,28)