2-[4-[[8-butyl-1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]methyl]phenyl]benzenecarbonitrile

Systemtic Name: 2-[4-[[8-butyl-1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]methyl]phenyl]benzenecarbonitrile Openeye Name: 2-[4-[(8-butyl-1,3-dimethyl-2,6-dioxo-purin-7-yl)methyl]phenyl]benzonitrile CAS Name: 2-[4-[(8-butyl-1,3-dimethyl-2,6-dioxo-7-purinyl)methyl]phenyl]benzonitrile IUPAC Name: 2-[4-[(8-butyl-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]phenyl]benzonitrile Traditional Name: 2-[4-[(8-butyl-2,6-diketo-1,3-dimethyl-purin-7-yl)methyl]phenyl]benzonitrile Formula: C25H25N5O2 MolecularWeight: 427.4983

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C#N)C(=O)N(C(=O)N2C)C

Isomeric SMILES

CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C#N)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C25H25N5O2/c1-4-5-10-21-27-23-22(24(31)29(3)25(32)28(23)2)30(21)16-17-11-13-18(14-12-17)20-9-7-6-8-19(20)15-26/h6-9,11-14H,4-5,10,16H2,1-3H3