ChemSpider 2D Image | (2S)-2-[({2-Methyl-3-oxido-5-[(phosphonatooxy)methyl]-4-pyridiniumyl}methyl)ammonio]propanoate | C11H15N2O7P


  • Molecular FormulaC11H15N2O7P
  • Average mass318.221 Da
  • Monoisotopic mass318.062775 Da
  • ChemSpider ID26331719
  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S)-2-[({2-Methyl-3-oxido-5-[(phosphonatooxy)methyl]-4-pyridiniumyl}methyl)ammonio]propanoat [German] [ACD/IUPAC Name]
(2S)-2-[({2-Methyl-3-oxido-5-[(phosphonatooxy)methyl]-4-pyridiniumyl}methyl)ammonio]propanoate [ACD/IUPAC Name]
(2S)-2-[({2-Méthyl-3-oxydo-5-[(phosphonatooxy)méthyl]-4-pyridiniumyl}méthyl)ammonio]propanoate [French] [ACD/IUPAC Name]
L-Alanine, N-[[3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl]methyl]-, bis(inner salt), ion(2-) [ACD/Index Name]
N-(5'-phosphonatopyridoxyl)-L-alaninate dianion
PPL-L-alanine anion
  • Miscellaneous
    • Chemical Class:

      An organophosphate oxoanion that is the dianion of N-(5'-phosphopyridoxyl)-L-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino g; roup and pyridine nitrogen protona ted. ChEBI CHEBI:59763

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Boiling Point: 676.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.4±3.0 kJ/mol
Flash Point: 363.1±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.23
ACD/LogD (pH 5.5): -5.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 176 Å2
Surface Tension:
Molar Volume:

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