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

Systemtic Name: 3-methyl-7-[2-(4-methylphenyl)sulfanylethyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione Openeye Name: 3-methyl-8-(4-methylpiperazin-1-yl)-7-[2-(p-tolylsulfanyl)ethyl]purine-2,6-dione CAS Name: 3-methyl-7-[2-[(4-methylphenyl)thio]ethyl]-8-(4-methyl-1-piperazinyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[2-(4-methylphenyl)sulfanylethyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione Traditional Name: 3-methyl-8-(4-methylpiperazino)-7-[2-(p-tolylthio)ethyl]xanthine Formula: C20H26N6O2S MolecularWeight: 414.52444

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCN2C3=C(N=C2N4CCN(CC4)C)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)SCCN2C3=C(N=C2N4CCN(CC4)C)N(C(=O)NC3=O)C

InChI

InChI=1S/C20H26N6O2S/c1-14-4-6-15(7-5-14)29-13-12-26-16-17(24(3)20(28)22-18(16)27)21-19(26)25-10-8-23(2)9-11-25/h4-7H,8-13H2,1-3H3,(H,22,27,28)