2-[6-oxidanylidene-7-(phenylmethyl)-8-piperazin-1-yl-purin-1-yl]ethanenitrile

Systemtic Name: 2-[6-oxidanylidene-7-(phenylmethyl)-8-piperazin-1-yl-purin-1-yl]ethanenitrile Openeye Name: 2-(7-benzyl-6-oxo-8-piperazin-1-yl-purin-1-yl)acetonitrile CAS Name: 2-[6-oxo-7-(phenylmethyl)-8-(1-piperazinyl)-1-purinyl]acetonitrile IUPAC Name: 2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile Traditional Name: 2-(7-benzyl-6-keto-8-piperazino-purin-1-yl)acetonitrile Formula: C18H19N7O MolecularWeight: 349.38976

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1)C2=NC3=C(N2CC4=CC=CC=C4)C(=O)N(C=N3)CC#N

Isomeric SMILES

C1CN(CCN1)C2=NC3=C(N2CC4=CC=CC=C4)C(=O)N(C=N3)CC#N

InChI

InChI=1S/C18H19N7O/c19-6-9-24-13-21-16-15(17(24)26)25(12-14-4-2-1-3-5-14)18(22-16)23-10-7-20-8-11-23/h1-5,13,20H,7-12H2