4-[[3,7-dibutyl-2,6-bis(oxidanylidene)purin-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[3,7-dibutyl-2,6-bis(oxidanylidene)purin-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[(3,7-dibutyl-2,6-dioxo-purin-1-yl)methyl]benzonitrile CAS Name: 4-[(3,7-dibutyl-2,6-dioxo-1-purinyl)methyl]benzonitrile IUPAC Name: 4-[(3,7-dibutyl-2,6-dioxopurin-1-yl)methyl]benzonitrile Traditional Name: 4-[(3,7-dibutyl-2,6-diketo-purin-1-yl)methyl]benzonitrile Formula: C21H25N5O2 MolecularWeight: 379.4555

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CCCC)CC3=CC=C(C=C3)C#N

Isomeric SMILES

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CCCC)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C21H25N5O2/c1-3-5-11-24-15-23-19-18(24)20(27)26(21(28)25(19)12-6-4-2)14-17-9-7-16(13-22)8-10-17/h7-10,15H,3-6,11-12,14H2,1-2H3