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

Systemtic Name: 3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-3-methyl-8-(p-tolylmethylsulfanyl)purine-2,6-dione CAS Name: 3-methyl-8-[(4-methylphenyl)methylthio]-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione Traditional Name: 7-benzyl-3-methyl-8-[(4-methylbenzyl)thio]xanthine Formula: C21H20N4O2S MolecularWeight: 392.4741

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CSC2=NC3=C(N2CC4=CC=CC=C4)C(=O)NC(=O)N3C

Isomeric SMILES

CC1=CC=C(C=C1)CSC2=NC3=C(N2CC4=CC=CC=C4)C(=O)NC(=O)N3C

InChI

InChI=1S/C21H20N4O2S/c1-14-8-10-16(11-9-14)13-28-21-22-18-17(19(26)23-20(27)24(18)2)25(21)12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,23,26,27)