8-[(1E,3E)-4-(3-bromophenyl)buta-1,3-dienyl]-7-methyl-3H-purine-2,6-dione

Systemtic Name: 8-[(1E,3E)-4-(3-bromophenyl)buta-1,3-dienyl]-7-methyl-3H-purine-2,6-dione Openeye Name: 8-[(1E,3E)-4-(3-bromophenyl)buta-1,3-dienyl]-7-methyl-3H-purine-2,6-dione CAS Name: 8-[(1E,3E)-4-(3-bromophenyl)buta-1,3-dienyl]-7-methyl-3H-purine-2,6-dione IUPAC Name: 8-[(1E,3E)-4-(3-bromophenyl)buta-1,3-dienyl]-7-methyl-3H-purine-2,6-dione Traditional Name: 8-[(1E,3E)-4-(3-bromophenyl)buta-1,3-dienyl]-7-methyl-xanthine Formula: C16H13BrN4O2 MolecularWeight: 373.20402

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NC2=C1C(=O)NC(=O)N2)C=CC=CC3=CC(=CC=C3)Br

Isomeric SMILES

CN1C(=NC2=C1C(=O)NC(=O)N2)/C=C/C=C/C3=CC(=CC=C3)Br

InChI

InChI=1S/C16H13BrN4O2/c1-21-12(18-14-13(21)15(22)20-16(23)19-14)8-3-2-5-10-6-4-7-11(17)9-10/h2-9H,1H3,(H2,19,20,22,23)/b5-2+,8-3+