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

Systemtic Name: 3-methyl-7-[2-methyl-3-(4-methylphenyl)sulfanyl-propyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione Openeye Name: 3-methyl-7-[2-methyl-3-(p-tolylsulfanyl)propyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione CAS Name: 3-methyl-7-[2-methyl-3-[(4-methylphenyl)thio]propyl]-8-(4-phenyl-1-piperazinyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione Traditional Name: 3-methyl-7-[2-methyl-3-(p-tolylthio)propyl]-8-(4-phenylpiperazino)xanthine Formula: C27H32N6O2S MolecularWeight: 504.64698

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H32N6O2S/c1-19-9-11-22(12-10-19)36-18-20(2)17-33-23-24(30(3)27(35)29-25(23)34)28-26(33)32-15-13-31(14-16-32)21-7-5-4-6-8-21/h4-12,20H,13-18H2,1-3H3,(H,29,34,35)