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

Systemtic Name: 1,3-dimethyl-7-[2-(4-methylphenyl)sulfanylethyl]-8-(3-methylpiperidin-1-yl)purine-2,6-dione Openeye Name: 1,3-dimethyl-8-(3-methyl-1-piperidyl)-7-[2-(p-tolylsulfanyl)ethyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[2-[(4-methylphenyl)thio]ethyl]-8-(3-methyl-1-piperidinyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[2-(4-methylphenyl)sulfanylethyl]-8-(3-methylpiperidin-1-yl)purine-2,6-dione Traditional Name: 1,3-dimethyl-8-(3-methylpiperidino)-7-[2-(p-tolylthio)ethyl]xanthine Formula: C22H29N5O2S MolecularWeight: 427.56296

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C2=NC3=C(N2CCSC4=CC=C(C=C4)C)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC1CCCN(C1)C2=NC3=C(N2CCSC4=CC=C(C=C4)C)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C22H29N5O2S/c1-15-7-9-17(10-8-15)30-13-12-27-18-19(24(3)22(29)25(4)20(18)28)23-21(27)26-11-5-6-16(2)14-26/h7-10,16H,5-6,11-14H2,1-4H3