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

Systemtic Name: 3-methyl-7-[2-methyl-3-(4-methylphenyl)sulfanyl-propyl]-8-piperidin-1-yl-purine-2,6-dione Openeye Name: 3-methyl-7-[2-methyl-3-(p-tolylsulfanyl)propyl]-8-(1-piperidyl)purine-2,6-dione CAS Name: 3-methyl-7-[2-methyl-3-[(4-methylphenyl)thio]propyl]-8-(1-piperidinyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]-8-piperidin-1-ylpurine-2,6-dione Traditional Name: 3-methyl-7-[2-methyl-3-(p-tolylthio)propyl]-8-piperidino-xanthine Formula: C22H29N5O2S MolecularWeight: 427.56296

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCC(C)CN2C3=C(N=C2N4CCCCC4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)SCC(C)CN2C3=C(N=C2N4CCCCC4)N(C(=O)NC3=O)C

InChI

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