3-[6-[(3,4-dimethoxyphenyl)methoxyamino]-7-(3-methylbut-2-enyl)purin-9-ium-9-yl]propanenitrile

Systemtic Name: 3-[6-[(3,4-dimethoxyphenyl)methoxyamino]-7-(3-methylbut-2-enyl)purin-9-ium-9-yl]propanenitrile Openeye Name: 3-[6-[(3,4-dimethoxyphenyl)methoxyamino]-7-(3-methylbut-2-enyl)purin-9-ium-9-yl]propanenitrile CAS Name: 3-[6-[(3,4-dimethoxyphenyl)methoxyamino]-7-(3-methylbut-2-enyl)-9-purin-9-iumyl]propanenitrile IUPAC Name: 3-[6-[(3,4-dimethoxyphenyl)methoxyamino]-7-(3-methylbut-2-enyl)purin-9-ium-9-yl]propanenitrile Traditional Name: 3-[7-(3-methylbut-2-enyl)-6-(veratryloxyamino)purin-9-ium-9-yl]propionitrile Formula: C22H27N6O3+ MolecularWeight: 423.48818

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27N6O3/c1-16(2)8-11-27-15-28(10-5-9-23)22-20(27)21(24-14-25-22)26-31-13-17-6-7-18(29-3)19(12-17)30-4/h6-8,12,14-15H,5,10-11,13H2,1-4H3,(H,24,25,26)/q+1