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

Systemtic Name: 3-methyl-7-[2-methyl-3-(4-methylphenyl)sulfanyl-propyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione Openeye Name: 3-methyl-8-(4-methylpiperazin-1-yl)-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-methyl-1-piperazinyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione Traditional Name: 3-methyl-8-(4-methylpiperazino)-7-[2-methyl-3-(p-tolylthio)propyl]xanthine Formula: C22H30N6O2S MolecularWeight: 442.5776

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H30N6O2S/c1-15-5-7-17(8-6-15)31-14-16(2)13-28-18-19(26(4)22(30)24-20(18)29)23-21(28)27-11-9-25(3)10-12-27/h5-8,16H,9-14H2,1-4H3,(H,24,29,30)