potassium {4-[(1E)-[(3-carboxypropyl)imino]methyl]-5-hydroxy-6-methylpyridin-3-yl}methyl hydrogen phosphate

• ChemBase ID: 191341
• Molecular Formular: C12H16KN2O7P
• Molecular Mass: 370.336701
• Monoisotopic Mass: 370.03321917
• SMILES: P(=O)([O-])(OCc1c(c(c(nc1)C)O)/C=N/CCCC(=O)O)O.[K+]
• Canonical SMILES: OC(=O)CCC/N=C/c1c(cnc(c1O)C)COP(=O)(O)[O-].[K+]
• InChI: InChI=1S/C12H17N2O7P.K/c1-8-12(17)10(6-13-4-2-3-11(15)16)9(5-14-8)7-21-22(18,19)20;/h5-6,17H,2-4,7H2,1H3,(H,15,16)(H2,18,19,20);/q;+1/p-1/b13-6+
• InChIKey: LVVKRZLQTLWWGX-AWFSDRIXSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium {4-[(1E)-[(3-carboxypropyl)imino]methyl]-5-hydroxy-6-methylpyridin-3-yl}methyl hydrogen phosphate
• IUPAC Traditional name: potassium {4-[(1E)-[(3-carboxypropyl)imino]methyl]-5-hydroxy-6-methylpyridin-3-yl}methyl hydrogen phosphate

Database IDs

• PubChem SID: 164247251
• PubChem CID: 23702115

CALCULATED PROPERTIES

• Acid pKa: 1.5654479
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -4.0040855
• LogD (pH = 7.4): -6.5772886
• Log P: -2.1465724
• Molar Refractivity: 76.1174 cm^3
• Polarizability: 29.144539 Å^3
• Polar Surface Area: 152.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: K+
• Classification: Rare Derivatives of Natural Compounds