3-[(4-nitrophenyl)methyl]-7H-purin-3-ium-6-amine bromide

Systemtic Name: 3-[(4-nitrophenyl)methyl]-7H-purin-3-ium-6-amine bromide Openeye Name: 3-[(4-nitrophenyl)methyl]-7H-purin-3-ium-6-amine bromide CAS Name: 3-[(4-nitrophenyl)methyl]-7H-purin-3-ium-6-amine bromide IUPAC Name: 3-[(4-nitrophenyl)methyl]-7H-purin-3-ium-6-amine bromide Traditional Name: [3-(4-nitrobenzyl)-7H-purin-3-ium-6-yl]amine bromide Formula: C12H11BrN6O2 MolecularWeight: 351.15874

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C[N+]2=C3C(=C(N=C2)N)NC=N3)[N+](=O)[O-].[Br-]

Isomeric SMILES

C1=CC(=CC=C1C[N+]2=C3C(=C(N=C2)N)NC=N3)[N+](=O)[O-].[Br-]

InChI

InChI=1S/C12H10N6O2.BrH/c13-11-10-12(15-6-14-10)17(7-16-11)5-8-1-3-9(4-2-8)18(19)20;/h1-4,6-7H,5H2,(H2,13,14,15);1H