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

Systemtic Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-pentan-3-ylsulfanyl-purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-8-(1-ethylpropylsulfanyl)-3-methyl-purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-(pentan-3-ylthio)purine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-pentan-3-ylsulfanylpurine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-8-(1-ethylpropylthio)-3-methyl-xanthine Formula: C18H21BrN4O2S MolecularWeight: 437.35394

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)SC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

Isomeric SMILES

CCC(CC)SC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

InChI

InChI=1S/C18H21BrN4O2S/c1-4-13(5-2)26-18-20-15-14(16(24)21-17(25)22(15)3)23(18)10-11-7-6-8-12(19)9-11/h6-9,13H,4-5,10H2,1-3H3,(H,21,24,25)