3-[7-(3-methylbut-2-enyl)-6-(phenylmethoxyamino)purin-9-ium-9-yl]propanenitrile bromide

Systemtic Name: 3-[7-(3-methylbut-2-enyl)-6-(phenylmethoxyamino)purin-9-ium-9-yl]propanenitrile bromide Openeye Name: 3-[6-(benzyloxyamino)-7-(3-methylbut-2-enyl)purin-9-ium-9-yl]propanenitrile bromide CAS Name: 3-[7-(3-methylbut-2-enyl)-6-(phenylmethoxyamino)-9-purin-9-iumyl]propanenitrile bromide IUPAC Name: 3-[7-(3-methylbut-2-enyl)-6-(phenylmethoxyamino)purin-9-ium-9-yl]propanenitrile bromide Traditional Name: 3-[6-(benzoxyamino)-7-(3-methylbut-2-enyl)purin-9-ium-9-yl]propionitrile bromide Formula: C20H23BrN6O MolecularWeight: 443.34022

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C=[N+](C2=C1C(=NC=N2)NOCC3=CC=CC=C3)CCC#N)C.[Br-]

Isomeric SMILES

CC(=CCN1C=[N+](C2=C1C(=NC=N2)NOCC3=CC=CC=C3)CCC#N)C.[Br-]

InChI

InChI=1S/C20H23N6O.BrH/c1-16(2)9-12-25-15-26(11-6-10-21)20-18(25)19(22-14-23-20)24-27-13-17-7-4-3-5-8-17;/h3-5,7-9,14-15H,6,11-13H2,1-2H3,(H,22,23,24);1H/q+1;/p-1