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

Systemtic Name: 2-[[8-(1,4-diazepan-1-yl)-3-methyl-2,6-bis(oxidanylidene)purin-7-yl]methyl]benzenecarbonitrile Openeye Name: 2-[[8-(1,4-diazepan-1-yl)-3-methyl-2,6-dioxo-purin-7-yl]methyl]benzonitrile CAS Name: 2-[[8-(1,4-diazepan-1-yl)-3-methyl-2,6-dioxo-7-purinyl]methyl]benzonitrile IUPAC Name: 2-[[8-(1,4-diazepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile Traditional Name: 2-[[8-(1,4-diazepan-1-yl)-2,6-diketo-3-methyl-purin-7-yl]methyl]benzonitrile Formula: C19H21N7O2 MolecularWeight: 379.41574

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCNCC3)CC4=CC=CC=C4C#N

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCNCC3)CC4=CC=CC=C4C#N

InChI

InChI=1S/C19H21N7O2/c1-24-16-15(17(27)23-19(24)28)26(12-14-6-3-2-5-13(14)11-20)18(22-16)25-9-4-7-21-8-10-25/h2-3,5-6,21H,4,7-10,12H2,1H3,(H,23,27,28)