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

Systemtic Name: 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-oxidanylidene-2-piperidin-1-yl-ethyl)sulfanyl-purine-2,6-dione Openeye Name: 1,3-dimethyl-8-[2-oxo-2-(1-piperidyl)ethyl]sulfanyl-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[[2-oxo-2-(1-piperidinyl)ethyl]thio]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-oxo-2-piperidin-1-ylethyl)sulfanylpurine-2,6-dione Traditional Name: 8-[(2-keto-2-piperidino-ethyl)thio]-1,3-dimethyl-7-(4-methylbenzyl)xanthine Formula: C22H27N5O3S MolecularWeight: 441.54648

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC(=O)N4CCCCC4)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC(=O)N4CCCCC4)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C22H27N5O3S/c1-15-7-9-16(10-8-15)13-27-18-19(24(2)22(30)25(3)20(18)29)23-21(27)31-14-17(28)26-11-5-4-6-12-26/h7-10H,4-6,11-14H2,1-3H3