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

Systemtic Name: 3-methyl-7-[2-methyl-3-(4-methylphenyl)sulfanyl-propyl]-8-[4-(phenylmethyl)piperazin-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-methyl-3-(p-tolylsulfanyl)propyl]purine-2,6-dione CAS Name: 3-methyl-7-[2-methyl-3-[(4-methylphenyl)thio]propyl]-8-[4-(phenylmethyl)-1-piperazinyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]purine-2,6-dione Traditional Name: 8-(4-benzylpiperazino)-3-methyl-7-[2-methyl-3-(p-tolylthio)propyl]xanthine Formula: C28H34N6O2S MolecularWeight: 518.67356

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCC(C)CN2C3=C(N=C2N4CCN(CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)SCC(C)CN2C3=C(N=C2N4CCN(CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C

InChI

InChI=1S/C28H34N6O2S/c1-20-9-11-23(12-10-20)37-19-21(2)17-34-24-25(31(3)28(36)30-26(24)35)29-27(34)33-15-13-32(14-16-33)18-22-7-5-4-6-8-22/h4-12,21H,13-19H2,1-3H3,(H,30,35,36)