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

Systemtic Name: 2-[[8-(1,4-diazepan-1-yl)-1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]methyl]benzenecarbonitrile Openeye Name: 2-[[8-(1,4-diazepan-1-yl)-1,3-dimethyl-2,6-dioxo-purin-7-yl]methyl]benzonitrile CAS Name: 2-[[8-(1,4-diazepan-1-yl)-1,3-dimethyl-2,6-dioxo-7-purinyl]methyl]benzonitrile IUPAC Name: 2-[[8-(1,4-diazepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile Traditional Name: 2-[[8-(1,4-diazepan-1-yl)-2,6-diketo-1,3-dimethyl-purin-7-yl]methyl]benzonitrile Formula: C20H23N7O2 MolecularWeight: 393.44232

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCNCC3)CC4=CC=CC=C4C#N

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCNCC3)CC4=CC=CC=C4C#N

InChI

InChI=1S/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(13-15-7-4-3-6-14(15)12-21)19(23-17)26-10-5-8-22-9-11-26/h3-4,6-7,22H,5,8-11,13H2,1-2H3