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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCC(CC3)CC4=CC=CC=C4)CCSC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCC(CC3)CC4=CC=CC=C4)CCSC5=CC=CC=C5

InChI

InChI=1S/C27H31N5O2S/c1-29-24-23(25(33)30(2)27(29)34)32(17-18-35-22-11-7-4-8-12-22)26(28-24)31-15-13-21(14-16-31)19-20-9-5-3-6-10-20/h3-12,21H,13-19H2,1-2H3