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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CN2C3=C(N=C2SCC4=CC=CC=N4)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=CC=C1CN2C3=C(N=C2SCC4=CC=CC=N4)N(C(=O)N(C3=O)C)C

InChI

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