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

• ChemBase ID: 1415
• Molecular Formular: C9H13NO6P+
• Molecular Mass: 262.176381
• Monoisotopic Mass: 262.04804877
• SMILES: Cc1c(O)c(C=O)c(COP(=O)(O)O)c[n+]1C
• Canonical SMILES: O=Cc1c(COP(=O)(O)O)c[n+](c(c1O)C)C
• InChI: InChI=1S/C9H12NO6P/c1-6-9(12)8(4-11)7(3-10(6)2)5-16-17(13,14)15/h3-4H,5H2,1-2H3,(H2-,11,12,13,14,15)/p+1
• InChIKey: CBNMAKRKGWDQHB-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-3-hydroxy-1,2-dimethyl-5-[(phosphonooxy)methyl]pyridin-1-ium
• IUPAC Traditional name: C9H13NO6P
• Synonyms: N-Methyl-Pyridoxal-5'-Phosphate

Database IDs

• PubChem SID: 160964875; 46507208
• PubChem CID: 5168640

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5862708
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.617214
• LogD (pH = 7.4): -7.34344
• Log P: -4.354253
• Molar Refractivity: 61.1512 cm^3
• Polarizability: 22.699919 Å^3
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.09
• LOG S: -2.78
• Solubility (Water): 4.99e-01 g/l

DETAILS

DrugBank - DB01639

Drug information: experimental