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

Systemtic Name: 3-methyl-8-[4-(phenylmethyl)piperidin-1-yl]-7-(3-phenylsulfanylpropyl)purine-2,6-dione Openeye Name: 8-(4-benzyl-1-piperidyl)-3-methyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione CAS Name: 3-methyl-8-[4-(phenylmethyl)-1-piperidinyl]-7-[3-(phenylthio)propyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperidin-1-yl)-3-methyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione Traditional Name: 8-(4-benzylpiperidino)-3-methyl-7-[3-(phenylthio)propyl]xanthine Formula: C27H31N5O2S MolecularWeight: 489.63234

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCC(CC3)CC4=CC=CC=C4)CCCSC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCC(CC3)CC4=CC=CC=C4)CCCSC5=CC=CC=C5

InChI

InChI=1S/C27H31N5O2S/c1-30-24-23(25(33)29-27(30)34)32(15-8-18-35-22-11-6-3-7-12-22)26(28-24)31-16-13-21(14-17-31)19-20-9-4-2-5-10-20/h2-7,9-12,21H,8,13-19H2,1H3,(H,29,33,34)