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

Systemtic Name: 2-[[8-(3-azanylazepan-1-yl)-1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]methyl]benzenecarbonitrile Openeye Name: 2-[[8-(3-aminoazepan-1-yl)-1,3-dimethyl-2,6-dioxo-purin-7-yl]methyl]benzonitrile CAS Name: 2-[[8-(3-amino-1-azepanyl)-1,3-dimethyl-2,6-dioxo-7-purinyl]methyl]benzonitrile IUPAC Name: 2-[[8-(3-aminoazepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile Traditional Name: 2-[[8-(3-aminoazepan-1-yl)-2,6-diketo-1,3-dimethyl-purin-7-yl]methyl]benzonitrile Formula: C21H25N7O2 MolecularWeight: 407.4689

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC(C3)N)CC4=CC=CC=C4C#N

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC(C3)N)CC4=CC=CC=C4C#N

InChI

InChI=1S/C21H25N7O2/c1-25-18-17(19(29)26(2)21(25)30)28(12-15-8-4-3-7-14(15)11-22)20(24-18)27-10-6-5-9-16(23)13-27/h3-4,7-8,16H,5-6,9-10,12-13,23H2,1-2H3