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

Systemtic Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-(p-tolylmethylsulfanyl)purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-[(4-methylphenyl)methylthio]purine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-3-methyl-8-[(4-methylbenzyl)thio]xanthine Formula: C21H19BrN4O2S MolecularWeight: 471.37016

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H19BrN4O2S/c1-13-6-8-14(9-7-13)12-29-21-23-18-17(19(27)24-20(28)25(18)2)26(21)11-15-4-3-5-16(22)10-15/h3-10H,11-12H2,1-2H3,(H,24,27,28)