4,5-bis(hydroxymethyl)-2-methyl-pyridin-1-ium-3-ol; 5-oxidanylidenepyrrolidine-2-carboxylate

Systemtic Name: 4,5-bis(hydroxymethyl)-2-methyl-pyridin-1-ium-3-ol; 5-oxidanylidenepyrrolidine-2-carboxylate Openeye Name: 4,5-bis(hydroxymethyl)-2-methyl-pyridin-1-ium-3-ol; 5-oxopyrrolidine-2-carboxylate CAS Name: 4,5-bis(hydroxymethyl)-2-methyl-3-pyridin-1-iumol; 5-oxo-2-pyrrolidinecarboxylate IUPAC Name: 4,5-bis(hydroxymethyl)-2-methylpyridin-1-ium-3-ol; 5-oxopyrrolidine-2-carboxylate Traditional Name: 2-methyl-4,5-dimethylol-pyridin-1-ium-3-ol pyroglutamate Formula: C13H18N2O6 MolecularWeight: 298.29182

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[NH+]C=C(C(=C1O)CO)CO.C1CC(=O)NC1C(=O)[O-]

Isomeric SMILES

CC1=[NH+]C=C(C(=C1O)CO)CO.C1CC(=O)NC1C(=O)[O-]

InChI

InChI=1S/C8H11NO3.C5H7NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5;7-4-2-1-3(6-4)5(8)9/h2,10-12H,3-4H2,1H3;3H,1-2H2,(H,6,7)(H,8,9)