8-[(4-bromophenyl)methyl]-1-ethynyl-3-(2-methylpropyl)-7H-purine-2,6-dione

Systemtic Name: 8-[(4-bromophenyl)methyl]-1-ethynyl-3-(2-methylpropyl)-7H-purine-2,6-dione Openeye Name: 8-[(4-bromophenyl)methyl]-1-ethynyl-3-isobutyl-7H-purine-2,6-dione CAS Name: 8-[(4-bromophenyl)methyl]-1-ethynyl-3-(2-methylpropyl)-7H-purine-2,6-dione IUPAC Name: 8-[(4-bromophenyl)methyl]-1-ethynyl-3-(2-methylpropyl)-7H-purine-2,6-dione Traditional Name: 8-(4-bromobenzyl)-1-ethynyl-3-isobutyl-7H-purine-2,6-quinone Formula: C18H17BrN4O2 MolecularWeight: 401.25718

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C2=C(C(=O)N(C1=O)C#C)NC(=N2)CC3=CC=C(C=C3)Br

Isomeric SMILES

CC(C)CN1C2=C(C(=O)N(C1=O)C#C)NC(=N2)CC3=CC=C(C=C3)Br

InChI

InChI=1S/C18H17BrN4O2/c1-4-22-17(24)15-16(23(18(22)25)10-11(2)3)21-14(20-15)9-12-5-7-13(19)8-6-12/h1,5-8,11H,9-10H2,2-3H3,(H,20,21)