7-[(3-bromophenyl)methyl]-8-hexylsulfanyl-3-methyl-purine-2,6-dione

Systemtic Name: 7-[(3-bromophenyl)methyl]-8-hexylsulfanyl-3-methyl-purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-8-hexylsulfanyl-3-methyl-purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-8-(hexylthio)-3-methylpurine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-8-hexylsulfanyl-3-methylpurine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-8-(hexylthio)-3-methyl-xanthine Formula: C19H23BrN4O2S MolecularWeight: 451.38052

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCSC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCCSC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

InChI

InChI=1S/C19H23BrN4O2S/c1-3-4-5-6-10-27-19-21-16-15(17(25)22-18(26)23(16)2)24(19)12-13-8-7-9-14(20)11-13/h7-9,11H,3-6,10,12H2,1-2H3,(H,22,25,26)