4-[7-(2-morpholin-4-ium-4-ylethyl)-2,6-bis(oxidanylidene)-3-propyl-purin-8-yl]benzenecarbonitrile

Systemtic Name: 4-[7-(2-morpholin-4-ium-4-ylethyl)-2,6-bis(oxidanylidene)-3-propyl-purin-8-yl]benzenecarbonitrile Openeye Name: 4-[7-(2-morpholin-4-ium-4-ylethyl)-2,6-dioxo-3-propyl-purin-8-yl]benzonitrile CAS Name: 4-[7-[2-(4-morpholin-4-iumyl)ethyl]-2,6-dioxo-3-propyl-8-purinyl]benzonitrile IUPAC Name: 4-[7-(2-morpholin-4-ium-4-ylethyl)-2,6-dioxo-3-propylpurin-8-yl]benzonitrile Traditional Name: 4-[2,6-diketo-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-purin-8-yl]benzonitrile Formula: C21H25N6O3+ MolecularWeight: 409.4616

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC=C(C=C3)C#N)CC[NH+]4CCOCC4

Isomeric SMILES

CCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC=C(C=C3)C#N)CC[NH+]4CCOCC4

InChI

InChI=1S/C21H24N6O3/c1-2-7-27-19-17(20(28)24-21(27)29)26(9-8-25-10-12-30-13-11-25)18(23-19)16-5-3-15(14-22)4-6-16/h3-6H,2,7-13H2,1H3,(H,24,28,29)/p+1