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

Systemtic Name: 3-[[4-[3-ethyl-2,6-bis(oxidanylidene)-1-propyl-7H-purin-8-yl]pyrazol-1-yl]methyl]benzenecarbonitrile Openeye Name: 3-[[4-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)pyrazol-1-yl]methyl]benzonitrile CAS Name: 3-[[4-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-1-pyrazolyl]methyl]benzonitrile IUPAC Name: 3-[[4-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)pyrazol-1-yl]methyl]benzonitrile Traditional Name: 3-[[4-(3-ethyl-2,6-diketo-1-propyl-7H-purin-8-yl)pyrazol-1-yl]methyl]benzonitrile Formula: C21H21N7O2 MolecularWeight: 403.43714

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=O)C2=C(N=C(N2)C3=CN(N=C3)CC4=CC=CC(=C4)C#N)N(C1=O)CC

Isomeric SMILES

CCCN1C(=O)C2=C(N=C(N2)C3=CN(N=C3)CC4=CC=CC(=C4)C#N)N(C1=O)CC

InChI

InChI=1S/C21H21N7O2/c1-3-8-28-20(29)17-19(27(4-2)21(28)30)25-18(24-17)16-11-23-26(13-16)12-15-7-5-6-14(9-15)10-22/h5-7,9,11,13H,3-4,8,12H2,1-2H3,(H,24,25)