2-{[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]oxy}acetic acid

• ChemBase ID: 2497
• Molecular Formular: C10H15N2O8P
• Molecular Mass: 322.208461
• Monoisotopic Mass: 322.05660208
• SMILES: Cc1ncc(COP(=O)(O)O)c(CNOCC(=O)O)c1O
• Canonical SMILES: OC(=O)CONCc1c(cnc(c1O)C)COP(=O)(O)O
• InChI: InChI=1S/C10H15N2O8P/c1-6-10(15)8(3-12-19-5-9(13)14)7(2-11-6)4-20-21(16,17)18/h2,12,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)
• InChIKey: QYKRUCBLHROXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]oxy}acetic acid
• IUPAC Traditional name: {[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]oxy}acetic acid
• Synonyms: 4'-Deoxy-4'-Acetylyamino-Pyridoxal-5'-Phosphate

Database IDs

• PubChem SID: 160965947; 46507288
• PubChem CID: 447742

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7100936
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -5.476935
• LogD (pH = 7.4): -7.795754
• Log P: -3.7153478
• Molar Refractivity: 79.46 cm^3
• Polarizability: 27.188957 Å^3
• Polar Surface Area: 158.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.11
• LOG S: -2.23
• Solubility (Water): 1.91e+00 g/l

DETAILS

DrugBank - DB02783

Drug information: experimental