4-formyl-3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-1-olate

• ChemBase ID: 3287
• Molecular Formular: C8H10NO7P
• Molecular Mass: 263.141261
• Monoisotopic Mass: 263.0194883
• SMILES: Cc1c(O)c(C=O)c(COP(=O)(O)O)c[n+]1[O-]
• Canonical SMILES: O=Cc1c(COP(=O)(O)O)c[n+](c(c1O)C)[O-]
• InChI: InChI=1S/C8H10NO7P/c1-5-8(11)7(3-10)6(2-9(5)12)4-16-17(13,14)15/h2-3,11H,4H2,1H3,(H2,13,14,15)
• InChIKey: BBWRYPTUKZTWFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: @pyridoxal-5'-phosphate-N-oxide
• Synonyms: Pyridoxal-5'-Phosphate-N-Oxide

Database IDs

• PubChem SID: 46505971; 160966729
• PubChem CID: 3253681

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6595125
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.0139494
• LogD (pH = 7.4): -4.0349717
• Log P: -0.7509796
• Molar Refractivity: 58.9625 cm^3
• Polarizability: 21.307953 Å^3
• Polar Surface Area: 129.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.25
• LOG S: -2.0
• Solubility (Water): 2.66e+00 g/l

DETAILS

DrugBank - DB03629

Drug information: experimental