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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC(C3)N)CC4=CC=CC=C4C#N

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC(C3)N)CC4=CC=CC=C4C#N

InChI

InChI=1S/C20H23N7O2/c1-25-17-16(18(28)24-20(25)29)27(11-14-7-3-2-6-13(14)10-21)19(23-17)26-9-5-4-8-15(22)12-26/h2-3,6-7,15H,4-5,8-9,11-12,22H2,1H3,(H,24,28,29)