7-[(3-bromophenyl)methyl]-8-[(2S)-butan-2-yl]sulfanyl-3-methyl-purine-2,6-dione

Systemtic Name: 7-[(3-bromophenyl)methyl]-8-[(2S)-butan-2-yl]sulfanyl-3-methyl-purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-[(1S)-1-methylpropyl]sulfanyl-purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-8-[[(2S)-butan-2-yl]thio]-3-methylpurine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-3-methyl-8-[[(1S)-1-methylpropyl]thio]xanthine Formula: C17H19BrN4O2S MolecularWeight: 423.32736

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC[C@H](C)SC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

InChI

InChI=1S/C17H19BrN4O2S/c1-4-10(2)25-17-19-14-13(15(23)20-16(24)21(14)3)22(17)9-11-6-5-7-12(18)8-11/h5-8,10H,4,9H2,1-3H3,(H,20,23,24)/t10-/m0/s1