2-azanyl-7,9-bis[(4-nitrophenyl)methyl]-3H-purin-9-ium-6-one bromide

Systemtic Name: 2-azanyl-7,9-bis[(4-nitrophenyl)methyl]-3H-purin-9-ium-6-one bromide Openeye Name: 2-amino-7,9-bis[(4-nitrophenyl)methyl]-3H-purin-9-ium-6-one bromide CAS Name: 2-amino-7,9-bis[(4-nitrophenyl)methyl]-3H-purin-9-ium-6-one bromide IUPAC Name: 2-amino-7,9-bis[(4-nitrophenyl)methyl]-3H-purin-9-ium-6-one bromide Traditional Name: 2-amino-7,9-bis(4-nitrobenzyl)-3H-purin-9-ium-6-one bromide Formula: C19H16BrN7O5 MolecularWeight: 502.27824

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CN2C=[N+](C3=C2C(=O)N=C(N3)N)CC4=CC=C(C=C4)[N+](=O)[O-])[N+](=O)[O-].[Br-]

Isomeric SMILES

C1=CC(=CC=C1CN2C=[N+](C3=C2C(=O)N=C(N3)N)CC4=CC=C(C=C4)[N+](=O)[O-])[N+](=O)[O-].[Br-]

InChI

InChI=1S/C19H15N7O5.BrH/c20-19-21-17-16(18(27)22-19)23(9-12-1-5-14(6-2-12)25(28)29)11-24(17)10-13-3-7-15(8-4-13)26(30)31;/h1-8,11H,9-10H2,(H2-,20,21,22,27);1H