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

Systemtic Name: 3-methyl-7-[2-methyl-3-(4-methylphenyl)sulfanyl-propyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione Openeye Name: 3-methyl-8-(4-methyl-1-piperidyl)-7-[2-methyl-3-(p-tolylsulfanyl)propyl]purine-2,6-dione CAS Name: 3-methyl-7-[2-methyl-3-[(4-methylphenyl)thio]propyl]-8-(4-methyl-1-piperidinyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione Traditional Name: 3-methyl-8-(4-methylpiperidino)-7-[2-methyl-3-(p-tolylthio)propyl]xanthine Formula: C23H31N5O2S MolecularWeight: 441.58954

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(CC1)C2=NC3=C(N2CC(C)CSC4=CC=C(C=C4)C)C(=O)NC(=O)N3C

Isomeric SMILES

CC1CCN(CC1)C2=NC3=C(N2CC(C)CSC4=CC=C(C=C4)C)C(=O)NC(=O)N3C

InChI

InChI=1S/C23H31N5O2S/c1-15-5-7-18(8-6-15)31-14-17(3)13-28-19-20(26(4)23(30)25-21(19)29)24-22(28)27-11-9-16(2)10-12-27/h5-8,16-17H,9-14H2,1-4H3,(H,25,29,30)