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

Systemtic Name: 7-[(3-bromophenyl)methyl]-8-butylsulfanyl-3-methyl-purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-8-butylsulfanyl-3-methyl-purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-8-(butylthio)-3-methylpurine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-8-butylsulfanyl-3-methylpurine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-8-(butylthio)-3-methyl-xanthine Formula: C17H19BrN4O2S MolecularWeight: 423.32736

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCSC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

InChI

InChI=1S/C17H19BrN4O2S/c1-3-4-8-25-17-19-14-13(15(23)20-16(24)21(14)2)22(17)10-11-6-5-7-12(18)9-11/h5-7,9H,3-4,8,10H2,1-2H3,(H,20,23,24)