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

Systemtic Name: 3-methyl-7-[3-(4-methylphenyl)sulfanylpropyl]-8-[4-(phenylmethyl)piperidin-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzyl-1-piperidyl)-3-methyl-7-[3-(p-tolylsulfanyl)propyl]purine-2,6-dione CAS Name: 3-methyl-7-[3-[(4-methylphenyl)thio]propyl]-8-[4-(phenylmethyl)-1-piperidinyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperidin-1-yl)-3-methyl-7-[3-(4-methylphenyl)sulfanylpropyl]purine-2,6-dione Traditional Name: 8-(4-benzylpiperidino)-3-methyl-7-[3-(p-tolylthio)propyl]xanthine Formula: C28H33N5O2S MolecularWeight: 503.65892

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCCN2C3=C(N=C2N4CCC(CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)SCCCN2C3=C(N=C2N4CCC(CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C

InChI

InChI=1S/C28H33N5O2S/c1-20-9-11-23(12-10-20)36-18-6-15-33-24-25(31(2)28(35)30-26(24)34)29-27(33)32-16-13-22(14-17-32)19-21-7-4-3-5-8-21/h3-5,7-12,22H,6,13-19H2,1-2H3,(H,30,34,35)