2-[4-[[8-bromanyl-1,3-dimethyl-2,6-bis(oxidanylidene)purin-9-yl]methyl]phenyl]benzenecarbonitrile

Systemtic Name: 2-[4-[[8-bromanyl-1,3-dimethyl-2,6-bis(oxidanylidene)purin-9-yl]methyl]phenyl]benzenecarbonitrile Openeye Name: 2-[4-[(8-bromo-1,3-dimethyl-2,6-dioxo-purin-9-yl)methyl]phenyl]benzonitrile CAS Name: 2-[4-[(8-bromo-1,3-dimethyl-2,6-dioxo-9-purinyl)methyl]phenyl]benzonitrile IUPAC Name: 2-[4-[(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)methyl]phenyl]benzonitrile Traditional Name: 2-[4-[(8-bromo-2,6-diketo-1,3-dimethyl-purin-9-yl)methyl]phenyl]benzonitrile Formula: C21H16BrN5O2 MolecularWeight: 450.28804

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N=C(N2CC3=CC=C(C=C3)C4=CC=CC=C4C#N)Br

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N=C(N2CC3=CC=C(C=C3)C4=CC=CC=C4C#N)Br

InChI

InChI=1S/C21H16BrN5O2/c1-25-18-17(19(28)26(2)21(25)29)24-20(22)27(18)12-13-7-9-14(10-8-13)16-6-4-3-5-15(16)11-23/h3-10H,12H2,1-2H3