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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C2=C(N=C1N3CCC(CC3)CC4=CC=CC=C4)N(C(=O)NC2=O)C)CSC5=CC=CC=C5

Isomeric SMILES

CC(CN1C2=C(N=C1N3CCC(CC3)CC4=CC=CC=C4)N(C(=O)NC2=O)C)CSC5=CC=CC=C5

InChI

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