[3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 1-cyanocyclopentane-1-carboxylate

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 1-cyanocyclopentane-1-carboxylate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 1-cyanocyclopentanecarboxylate CAS Name: 1-cyano-1-cyclopentanecarboxylic acid (3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl ester IUPAC Name: (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1-cyanocyclopentane-1-carboxylate Traditional Name: 1-cyanocyclopentanecarboxylic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C20H27N5O4 MolecularWeight: 401.45948

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3(CCCC3)C#N)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3(CCCC3)C#N)CCC

InChI

InChI=1S/C20H27N5O4/c1-3-5-11-25-16-15(17(26)23-19(25)28)24(10-4-2)14(22-16)12-29-18(27)20(13-21)8-6-7-9-20/h3-12H2,1-2H3,(H,23,26,28)