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

Systemtic Name: 7-[(3-bromophenyl)methyl]-8-heptylsulfanyl-3-methyl-purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-8-heptylsulfanyl-3-methyl-purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-8-(heptylthio)-3-methylpurine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-8-heptylsulfanyl-3-methylpurine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-8-(heptylthio)-3-methyl-xanthine Formula: C20H25BrN4O2S MolecularWeight: 465.4071

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCSC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCCCSC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

InChI

InChI=1S/C20H25BrN4O2S/c1-3-4-5-6-7-11-28-20-22-17-16(18(26)23-19(27)24(17)2)25(20)13-14-9-8-10-15(21)12-14/h8-10,12H,3-7,11,13H2,1-2H3,(H,23,26,27)