4-[3-butyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]benzenecarbonitrile

Systemtic Name: 4-[3-butyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]benzenecarbonitrile Openeye Name: 4-(7-benzyl-3-butyl-2,6-dioxo-purin-8-yl)benzonitrile CAS Name: 4-[3-butyl-2,6-dioxo-7-(phenylmethyl)-8-purinyl]benzonitrile IUPAC Name: 4-(7-benzyl-3-butyl-2,6-dioxopurin-8-yl)benzonitrile Traditional Name: 4-(7-benzyl-3-butyl-2,6-diketo-purin-8-yl)benzonitrile Formula: C23H21N5O2 MolecularWeight: 399.44514

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC=C(C=C3)C#N)CC4=CC=CC=C4

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC=C(C=C3)C#N)CC4=CC=CC=C4

InChI

InChI=1S/C23H21N5O2/c1-2-3-13-27-21-19(22(29)26-23(27)30)28(15-17-7-5-4-6-8-17)20(25-21)18-11-9-16(14-24)10-12-18/h4-12H,2-3,13,15H2,1H3,(H,26,29,30)