1-[[4-[(6-azanyl-2-butoxy-8-oxidanylidene-7H-purin-9-yl)methyl]phenyl]methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[[4-[(6-azanyl-2-butoxy-8-oxidanylidene-7H-purin-9-yl)methyl]phenyl]methyl]piperidine-4-carboxylic acid Openeye Name: 1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidine-4-carboxylic acid CAS Name: 1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidine-4-carboxylic acid Traditional Name: 1-[4-[(6-amino-2-butoxy-8-keto-7H-purin-9-yl)methyl]benzyl]isonipecotic acid Formula: C23H30N6O4 MolecularWeight: 454.5221

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=NC2=C(C(=N1)N)NC(=O)N2CC3=CC=C(C=C3)CN4CCC(CC4)C(=O)O

Isomeric SMILES

CCCCOC1=NC2=C(C(=N1)N)NC(=O)N2CC3=CC=C(C=C3)CN4CCC(CC4)C(=O)O

InChI

InChI=1S/C23H30N6O4/c1-2-3-12-33-22-26-19(24)18-20(27-22)29(23(32)25-18)14-16-6-4-15(5-7-16)13-28-10-8-17(9-11-28)21(30)31/h4-7,17H,2-3,8-14H2,1H3,(H,25,32)(H,30,31)(H2,24,26,27)