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

Systemtic Name: 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-7-[2-methyl-3-(4-methylphenyl)sulfanyl-propyl]purine-2,6-dione Openeye Name: 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-7-[2-methyl-3-(p-tolylsulfanyl)propyl]purine-2,6-dione CAS Name: 8-[4-(4-methoxyphenyl)-1-piperazinyl]-3-methyl-7-[2-methyl-3-[(4-methylphenyl)thio]propyl]purine-2,6-dione IUPAC Name: 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-7-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]purine-2,6-dione Traditional Name: 8-[4-(4-methoxyphenyl)piperazino]-3-methyl-7-[2-methyl-3-(p-tolylthio)propyl]xanthine Formula: C28H34N6O3S MolecularWeight: 534.67296

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H34N6O3S/c1-19-5-11-23(12-6-19)38-18-20(2)17-34-24-25(31(3)28(36)30-26(24)35)29-27(34)33-15-13-32(14-16-33)21-7-9-22(37-4)10-8-21/h5-12,20H,13-18H2,1-4H3,(H,30,35,36)