3-[[6-(hydroxymethyl)-3-oxidanyl-4-oxidanylidene-pyran-2-yl]methyl-(phenylmethyl)amino]propanenitrile

Systemtic Name: 3-[[6-(hydroxymethyl)-3-oxidanyl-4-oxidanylidene-pyran-2-yl]methyl-(phenylmethyl)amino]propanenitrile Openeye Name: 3-[benzyl-[[3-hydroxy-6-(hydroxymethyl)-4-oxo-pyran-2-yl]methyl]amino]propanenitrile CAS Name: 3-[[3-hydroxy-6-(hydroxymethyl)-4-oxo-2-pyranyl]methyl-(phenylmethyl)amino]propanenitrile IUPAC Name: 3-[benzyl-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]amino]propanenitrile Traditional Name: 3-[benzyl-[(3-hydroxy-4-keto-6-methylol-pyran-2-yl)methyl]amino]propionitrile Formula: C17H18N2O4 MolecularWeight: 314.33582

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN(CCC#N)CC2=C(C(=O)C=C(O2)CO)O

Isomeric SMILES

C1=CC=C(C=C1)CN(CCC#N)CC2=C(C(=O)C=C(O2)CO)O

InChI

InChI=1S/C17H18N2O4/c18-7-4-8-19(10-13-5-2-1-3-6-13)11-16-17(22)15(21)9-14(12-20)23-16/h1-3,5-6,9,20,22H,4,8,10-12H2