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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCCN2C3=C(N=C2N4CCCCC4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)SCCCN2C3=C(N=C2N4CCCCC4)N(C(=O)NC3=O)C

InChI

InChI=1S/C21H27N5O2S/c1-15-7-9-16(10-8-15)29-14-6-13-26-17-18(24(2)21(28)23-19(17)27)22-20(26)25-11-4-3-5-12-25/h7-10H,3-6,11-14H2,1-2H3,(H,23,27,28)