ChemSpider 2D Image | (2S)-2-hydroxy-3,4-diketopentyl phosphate | C5H9O7P

(2S)-2-hydroxy-3,4-diketopentyl phosphate

  • Molecular FormulaC5H9O7P
  • Average mass212.094 Da
  • Monoisotopic mass212.008591 Da
  • ChemSpider ID28533713

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-hydroxy-3,4-diketopentyl phosphate
(2S)-2-Hydroxy-3,4-dioxopentyl dihydrogen phosphate [ACD/IUPAC Name]
(2S)-2-Hydroxy-3,4-dioxopentyldihydrogenphosphat [German] [ACD/IUPAC Name]
2,3-Pentanedione, 4-hydroxy-5-(phosphonooxy)-, (4S)- [ACD/Index Name]
Dihydrogénophosphate de (2S)-2-hydroxy-3,4-dioxopentyle [French] [ACD/IUPAC Name]
(S)-4-hydroxy-5-phosphonooxypentane-2,3-dione
  • Miscellaneous

    • Chemical Class:

      A monoalkyl phosphate that is pentane substituted at positions 3 and 4 by oxo groups, at position 2 by a hydroxy group and at position 1 by a phosphooxy group (the <stereo>S</stereo>-enantiomer). ChEBI CHEBI:71684
      A monoalkyl phosphate that is pentane substituted at positions 3 and 4 by oxo groups, at position 2 by a hydroxy group and at position 1 by a phosphooxy group (the S-enantiomer). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71684, CHEBI:71684

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 417.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.5±6.0 kJ/mol
Flash Point: 206.1±31.5 °C
Index of Refraction: 1.509
Molar Refractivity: 38.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -2.96
ACD/LogD (pH 5.5): -6.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 76.4±3.0 dyne/cm
Molar Volume: 128.7±3.0 cm3

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