2-[[8-(1,4-diazepan-1-yl)-3-methyl-2,6-bis(oxidanylidene)-1-propyl-purin-7-yl]methyl]benzenecarbonitrile

Systemtic Name: 2-[[8-(1,4-diazepan-1-yl)-3-methyl-2,6-bis(oxidanylidene)-1-propyl-purin-7-yl]methyl]benzenecarbonitrile Openeye Name: 2-[[8-(1,4-diazepan-1-yl)-3-methyl-2,6-dioxo-1-propyl-purin-7-yl]methyl]benzonitrile CAS Name: 2-[[8-(1,4-diazepan-1-yl)-3-methyl-2,6-dioxo-1-propyl-7-purinyl]methyl]benzonitrile IUPAC Name: 2-[[8-(1,4-diazepan-1-yl)-3-methyl-2,6-dioxo-1-propylpurin-7-yl]methyl]benzonitrile Traditional Name: 2-[[8-(1,4-diazepan-1-yl)-2,6-diketo-3-methyl-1-propyl-purin-7-yl]methyl]benzonitrile Formula: C22H27N7O2 MolecularWeight: 421.49548

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3C#N)N4CCCNCC4)N(C1=O)C

Isomeric SMILES

CCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3C#N)N4CCCNCC4)N(C1=O)C

InChI

InChI=1S/C22H27N7O2/c1-3-11-28-20(30)18-19(26(2)22(28)31)25-21(27-12-6-9-24-10-13-27)29(18)15-17-8-5-4-7-16(17)14-23/h4-5,7-8,24H,3,6,9-13,15H2,1-2H3