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

Systemtic Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-phenacylsulfanyl-purine-2,6-dione Openeye Name: 3-methyl-8-phenacylsulfanyl-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-(phenacylthio)purine-2,6-dione IUPAC Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione Traditional Name: 3-methyl-7-(4-methylbenzyl)-8-(phenacylthio)xanthine Formula: C22H20N4O3S MolecularWeight: 420.4842

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC(=O)C4=CC=CC=C4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC(=O)C4=CC=CC=C4)N(C(=O)NC3=O)C

InChI

InChI=1S/C22H20N4O3S/c1-14-8-10-15(11-9-14)12-26-18-19(25(2)21(29)24-20(18)28)23-22(26)30-13-17(27)16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,24,28,29)