1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-7-(p-tolylmethyl)-8-(3-pyridylmethylsulfanyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(3-pyridinylmethylthio)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione Traditional Name: 1,3-dimethyl-7-(4-methylbenzyl)-8-(3-pyridylmethylthio)xanthine Formula: C21H21N5O2S MolecularWeight: 407.48874

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC4=CN=CC=C4)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC4=CN=CC=C4)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C21H21N5O2S/c1-14-6-8-15(9-7-14)12-26-17-18(24(2)21(28)25(3)19(17)27)23-20(26)29-13-16-5-4-10-22-11-16/h4-11H,12-13H2,1-3H3