2-azanyl-1-ethanoyl-7-[(4-nitrophenyl)methyl]-1H-purin-1-ium-6-one bromide

Systemtic Name: 2-azanyl-1-ethanoyl-7-[(4-nitrophenyl)methyl]-1H-purin-1-ium-6-one bromide Openeye Name: 1-acetyl-2-amino-7-[(4-nitrophenyl)methyl]-1H-purin-1-ium-6-one bromide CAS Name: 1-acetyl-2-amino-7-[(4-nitrophenyl)methyl]-1H-purin-1-ium-6-one bromide IUPAC Name: 1-acetyl-2-amino-7-[(4-nitrophenyl)methyl]-1H-purin-1-ium-6-one bromide Traditional Name: 1-acetyl-2-amino-7-(4-nitrobenzyl)-1H-purin-1-ium-6-one bromide Formula: C14H13BrN6O4 MolecularWeight: 409.19482

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)[NH+]1C(=O)C2=C(N=CN2CC3=CC=C(C=C3)[N+](=O)[O-])N=C1N.[Br-]

Isomeric SMILES

CC(=O)[NH+]1C(=O)C2=C(N=CN2CC3=CC=C(C=C3)[N+](=O)[O-])N=C1N.[Br-]

InChI

InChI=1S/C14H12N6O4.BrH/c1-8(21)19-13(22)11-12(17-14(19)15)16-7-18(11)6-9-2-4-10(5-3-9)20(23)24;/h2-5,7H,6H2,1H3,(H2,15,17);1H