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

Systemtic Name: 7-[(3-bromophenyl)methyl]-8-dodecylsulfanyl-3-methyl-purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-8-dodecylsulfanyl-3-methyl-purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-8-(dodecylthio)-3-methylpurine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-8-(laurylthio)-3-methyl-xanthine Formula: C25H35BrN4O2S MolecularWeight: 535.54

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCSC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCCCCCCCCSC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

InChI

InChI=1S/C25H35BrN4O2S/c1-3-4-5-6-7-8-9-10-11-12-16-33-25-27-22-21(23(31)28-24(32)29(22)2)30(25)18-19-14-13-15-20(26)17-19/h13-15,17H,3-12,16,18H2,1-2H3,(H,28,31,32)