ChemSpider 2D Image | (2S)-2-Amino-5-({(3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}oxy)-5-oxopentanoic acid | C10H18NO11P

(2S)-2-Amino-5-({(3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}oxy)-5-oxopentanoic acid

  • Molecular FormulaC10H18NO11P
  • Average mass359.224 Da
  • Monoisotopic mass359.061737 Da
  • ChemSpider ID128773

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2S)-2-Amino-5-({(3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}oxy)-5-oxopentanoic acid [ACD/IUPAC Name]
(2S)-2-Amino-5-({(3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}oxy)-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-amino-5-({(3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)méthyl]tétrahydro-2-furanyl}oxy)-5-oxopentanoïque [French] [ACD/IUPAC Name]
D-Ribofuranose, 1-O-[(4S)-4-amino-4-carboxy-1-oxobutyl]-, 5-(dihydrogen phosphate) [ACD/Index Name]
(2S)-2-amino-5-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy-5-oxopentanoic acid
(2S)-2-AMINO-5-{[(3R,4S,5R)-3,4-DIHYDROXY-5-[(PHOSPHONOOXY)METHYL]OXOLAN-2-YL]OXY}-5-OXOPENTANOIC ACID
89026-42-6 [RN]
Glu-R-S-P
glutamyl ribose 5-phosphate
L-Glutamic acid, 5-(5-O-phosphono-D-ribofuranosyl) ester

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

Density: 1.7±0.1 g/cm3
Boiling Point: 695.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 116.5±6.0 kJ/mol
Flash Point: 374.6±34.3 °C
Index of Refraction: 1.585
Molar Refractivity: 69.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -1.55
ACD/LogD (pH 5.5): -5.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 216 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 94.7±5.0 dyne/cm
Molar Volume: 207.8±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.63E-014  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.791e+005
       log Kow used: -4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.615E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.88  (KowWin est)
  Log Kaw used:  -28.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9473
   Biowin2 (Non-Linear Model)     :   0.9273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2458  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2364  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6727
   Biowin6 (MITI Non-Linear Model):   0.1217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4502
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 24.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  2.49E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.5562 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.259E+004
      Log Koc:  4.513 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.596E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.334  days   
  Kb Half-Life at pH 7:     143.345  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.501E+027  hours   (1.459E+026 days)
    Half-Life from Model Lake : 3.819E+028  hours   (1.591E+027 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.76e-019       2.48         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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