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

Systemtic Name: 3-methyl-7-[2-(4-methylphenyl)sulfanylethyl]-8-piperidin-1-yl-purine-2,6-dione Openeye Name: 3-methyl-8-(1-piperidyl)-7-[2-(p-tolylsulfanyl)ethyl]purine-2,6-dione CAS Name: 3-methyl-7-[2-[(4-methylphenyl)thio]ethyl]-8-(1-piperidinyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[2-(4-methylphenyl)sulfanylethyl]-8-piperidin-1-ylpurine-2,6-dione Traditional Name: 3-methyl-8-piperidino-7-[2-(p-tolylthio)ethyl]xanthine Formula: C20H25N5O2S MolecularWeight: 399.5098

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCN2C3=C(N=C2N4CCCCC4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)SCCN2C3=C(N=C2N4CCCCC4)N(C(=O)NC3=O)C

InChI

InChI=1S/C20H25N5O2S/c1-14-6-8-15(9-7-14)28-13-12-25-16-17(23(2)20(27)22-18(16)26)21-19(25)24-10-4-3-5-11-24/h6-9H,3-5,10-13H2,1-2H3,(H,22,26,27)