ChemSpider 2D Image | Phosphoribosyl pyrophosphate | C5H13O14P3

Phosphoribosyl pyrophosphate

  • Molecular FormulaC5H13O14P3
  • Average mass390.070 Da
  • Monoisotopic mass389.951813 Da
  • ChemSpider ID7062
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Phosphoribosyl pyrophosphate [Wiki]
1-O-[Hydroxy(phosphonooxy)phosphoryl]-5-O-phosphono-α-D-ribofuranose [ACD/IUPAC Name]
1-O-[Hydroxy(phosphonooxy)phosphoryl]-5-O-phosphono-α-D-ribofuranose [German] [ACD/IUPAC Name]
1-O-[Hydroxy(phosphonooxy)phosphoryl]-5-O-phosphono-α-D-ribofuranose [French] [ACD/IUPAC Name]
α-D-Ribofuranose, 1-O-[hydroxy(phosphonooxy)phosphinyl]-, 5-(dihydrogen phosphate) [ACD/Index Name]
[({[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid
[(2R,3S,4R,5R)-3,4-dihydroxy-5-{[hydroxy(phosphonooxy)phosphoryl]oxy}oxolan-2-yl]methoxyphosphonic acid
13270-65-0 [RN]
13860-42-9 [RN]
29321-99-1 [RN]

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

C00119 [DBID]
CHEBI:17111 [DBID]
HSDB 2569 [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 804.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.2±6.0 kJ/mol
Flash Point: 440.3±37.1 °C
Index of Refraction: 1.590
Molar Refractivity: 61.0±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -3.67
ACD/LogD (pH 5.5): -10.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 259 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 127.5±5.0 dyne/cm
Molar Volume: 180.6±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) =  -4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (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):  1e+006
       log Kow used: -4.60 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-037  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.60  (KowWin est)
  Log Kaw used:  -35.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5319
   Biowin2 (Non-Linear Model)     :   0.0236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5341  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0254
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0282
 Ready Biodegradability Prediction:   NO

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  ): 30.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.03E+018 
   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 = 240.1104 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 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    :  1.214E+004
      Log Koc:  4.084 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-037 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.866E+033  hours   (3.278E+032 days)
    Half-Life from Model Lake : 8.581E+034  hours   (3.576E+033 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       2.04e-026       1.07         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr


Click to predict properties on the Chemicalize site

Feedback Form