[(5-hydroxy-4-{[(3-hydroxy-1,2-oxazol-4-yl)amino]methyl}-6-methylpyridin-3-yl)methoxy]phosphonic acid

• ChemBase ID: 2800
• Molecular Formular: C11H14N3O7P
• Molecular Mass: 331.218521
• Monoisotopic Mass: 331.05693643
• SMILES: Cc1ncc(COP(=O)(O)O)c(CNc2conc2O)c1O
• Canonical SMILES: Cc1ncc(c(c1O)CNc1conc1O)COP(=O)(O)O
• InChI: InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19)
• InChIKey: PXWFNGNWQUPGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-hydroxy-4-{[(3-hydroxy-1,2-oxazol-4-yl)amino]methyl}-6-methylpyridin-3-yl)methoxy]phosphonic acid
• IUPAC Traditional name: (5-hydroxy-4-{[(3-hydroxy-1,2-oxazol-4-yl)amino]methyl}-6-methylpyridin-3-yl)methoxyphosphonic acid
• Synonyms: Pmp-Hydroxyisoxazole, Pyridoxamine-5-Phosphate-Hydroxyisoxazole

Database IDs

• PubChem SID: 46507431; 160966248
• PubChem CID: 445008

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.74715
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -3.1942835
• LogD (pH = 7.4): -5.128577
• Log P: -3.0221505
• Molar Refractivity: 76.7051 cm^3
• Polarizability: 28.073507 Å^3
• Polar Surface Area: 158.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.14
• LOG S: -2.15
• Solubility (Water): 2.35e+00 g/l

DETAILS

DrugBank - DB03097

Drug information: experimental