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

Systemtic Name: 3-methyl-7-(2-methyl-3-phenylsulfanyl-propyl)-8-[4-(phenylmethyl)piperazin-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-1-yl)-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-piperazinyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-1-yl)-3-methyl-7-(2-methyl-3-phenylsulfanylpropyl)purine-2,6-dione Traditional Name: 8-(4-benzylpiperazino)-3-methyl-7-[2-methyl-3-(phenylthio)propyl]xanthine Formula: C27H32N6O2S MolecularWeight: 504.64698

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C2=C(N=C1N3CCN(CC3)CC4=CC=CC=C4)N(C(=O)NC2=O)C)CSC5=CC=CC=C5

Isomeric SMILES

CC(CN1C2=C(N=C1N3CCN(CC3)CC4=CC=CC=C4)N(C(=O)NC2=O)C)CSC5=CC=CC=C5

InChI

InChI=1S/C27H32N6O2S/c1-20(19-36-22-11-7-4-8-12-22)17-33-23-24(30(2)27(35)29-25(23)34)28-26(33)32-15-13-31(14-16-32)18-21-9-5-3-6-10-21/h3-12,20H,13-19H2,1-2H3,(H,29,34,35)