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

Systemtic Name: 3-methyl-7-[3-(4-methylphenyl)sulfanylpropyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione Openeye Name: 3-methyl-8-(4-phenylpiperazin-1-yl)-7-[3-(p-tolylsulfanyl)propyl]purine-2,6-dione CAS Name: 3-methyl-7-[3-[(4-methylphenyl)thio]propyl]-8-(4-phenyl-1-piperazinyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[3-(4-methylphenyl)sulfanylpropyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione Traditional Name: 3-methyl-8-(4-phenylpiperazino)-7-[3-(p-tolylthio)propyl]xanthine Formula: C26H30N6O2S MolecularWeight: 490.6204

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCCN2C3=C(N=C2N4CCN(CC4)C5=CC=CC=C5)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)SCCCN2C3=C(N=C2N4CCN(CC4)C5=CC=CC=C5)N(C(=O)NC3=O)C

InChI

InChI=1S/C26H30N6O2S/c1-19-9-11-21(12-10-19)35-18-6-13-32-22-23(29(2)26(34)28-24(22)33)27-25(32)31-16-14-30(15-17-31)20-7-4-3-5-8-20/h3-5,7-12H,6,13-18H2,1-2H3,(H,28,33,34)