3-methyl-7-[(4-methylphenyl)methyl]-8-pyrimidin-2-ylsulfanyl-purine-2,6-dione

Systemtic Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-pyrimidin-2-ylsulfanyl-purine-2,6-dione Openeye Name: 3-methyl-7-(p-tolylmethyl)-8-pyrimidin-2-ylsulfanyl-purine-2,6-dione CAS Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-(2-pyrimidinylthio)purine-2,6-dione IUPAC Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-pyrimidin-2-ylsulfanylpurine-2,6-dione Traditional Name: 3-methyl-7-(4-methylbenzyl)-8-(2-pyrimidylthio)xanthine Formula: C18H16N6O2S MolecularWeight: 380.42364

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2SC4=NC=CC=N4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2SC4=NC=CC=N4)N(C(=O)NC3=O)C

InChI

InChI=1S/C18H16N6O2S/c1-11-4-6-12(7-5-11)10-24-13-14(23(2)17(26)22-15(13)25)21-18(24)27-16-19-8-3-9-20-16/h3-9H,10H2,1-2H3,(H,22,25,26)