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

Systemtic Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-8-isopentylsulfanyl-3-methyl-purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-(3-methylbutylthio)purine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-8-(isoamylthio)-3-methyl-xanthine Formula: C18H21BrN4O2S MolecularWeight: 437.35394

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

Isomeric SMILES

CC(C)CCSC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

InChI

InChI=1S/C18H21BrN4O2S/c1-11(2)7-8-26-18-20-15-14(16(24)21-17(25)22(15)3)23(18)10-12-5-4-6-13(19)9-12/h4-6,9,11H,7-8,10H2,1-3H3,(H,21,24,25)