8-bromanyl-3-methyl-7-(1-oxidanylidene-1-phenyl-butan-2-yl)purine-2,6-dione

Systemtic Name: 8-bromanyl-3-methyl-7-(1-oxidanylidene-1-phenyl-butan-2-yl)purine-2,6-dione Openeye Name: 7-(1-benzoylpropyl)-8-bromo-3-methyl-purine-2,6-dione CAS Name: 8-bromo-3-methyl-7-(1-oxo-1-phenylbutan-2-yl)purine-2,6-dione IUPAC Name: 8-bromo-3-methyl-7-(1-oxo-1-phenylbutan-2-yl)purine-2,6-dione Traditional Name: 7-(1-benzoylpropyl)-8-bromo-3-methyl-xanthine Formula: C16H15BrN4O3 MolecularWeight: 391.2193

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)C1=CC=CC=C1)N2C3=C(N=C2Br)N(C(=O)NC3=O)C

Isomeric SMILES

CCC(C(=O)C1=CC=CC=C1)N2C3=C(N=C2Br)N(C(=O)NC3=O)C

InChI

InChI=1S/C16H15BrN4O3/c1-3-10(12(22)9-7-5-4-6-8-9)21-11-13(18-15(21)17)20(2)16(24)19-14(11)23/h4-8,10H,3H2,1-2H3,(H,19,23,24)