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

Systemtic Name: 4-[[3-butyl-8-(hydroxymethyl)-2,6-bis(oxidanylidene)-7-propyl-purin-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propyl-purin-1-yl]methyl]benzonitrile CAS Name: 4-[[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propyl-1-purinyl]methyl]benzonitrile IUPAC Name: 4-[[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]methyl]benzonitrile Traditional Name: 4-[(3-butyl-2,6-diketo-8-methylol-7-propyl-purin-1-yl)methyl]benzonitrile Formula: C21H25N5O3 MolecularWeight: 395.4549

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CC3=CC=C(C=C3)C#N)N(C(=N2)CO)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CC3=CC=C(C=C3)C#N)N(C(=N2)CO)CCC

InChI

InChI=1S/C21H25N5O3/c1-3-5-11-25-19-18(24(10-4-2)17(14-27)23-19)20(28)26(21(25)29)13-16-8-6-15(12-22)7-9-16/h6-9,27H,3-5,10-11,13-14H2,1-2H3