2-[1-[2,6-bis(oxidanylidene)-3-(phenylmethyl)-8-piperazin-1-yl-purin-7-yl]butyl]benzenecarbonitrile

Systemtic Name: 2-[1-[2,6-bis(oxidanylidene)-3-(phenylmethyl)-8-piperazin-1-yl-purin-7-yl]butyl]benzenecarbonitrile Openeye Name: 2-[1-(3-benzyl-2,6-dioxo-8-piperazin-1-yl-purin-7-yl)butyl]benzonitrile CAS Name: 2-[1-[2,6-dioxo-3-(phenylmethyl)-8-(1-piperazinyl)-7-purinyl]butyl]benzonitrile IUPAC Name: 2-[1-(3-benzyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)butyl]benzonitrile Traditional Name: 2-[1-(3-benzyl-2,6-diketo-8-piperazino-purin-7-yl)butyl]benzonitrile Formula: C27H29N7O2 MolecularWeight: 483.56486

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C1=CC=CC=C1C#N)N2C3=C(N=C2N4CCNCC4)N(C(=O)NC3=O)CC5=CC=CC=C5

Isomeric SMILES

CCCC(C1=CC=CC=C1C#N)N2C3=C(N=C2N4CCNCC4)N(C(=O)NC3=O)CC5=CC=CC=C5

InChI

InChI=1S/C27H29N7O2/c1-2-8-22(21-12-7-6-11-20(21)17-28)34-23-24(30-26(34)32-15-13-29-14-16-32)33(27(36)31-25(23)35)18-19-9-4-3-5-10-19/h3-7,9-12,22,29H,2,8,13-16,18H2,1H3,(H,31,35,36)