ChemSpider 2D Image | N-Benzyl-9-(beta-D-glucopyranosyl)-9H-purin-6-amine | C18H21N5O5

N-Benzyl-9-(β-D-glucopyranosyl)-9H-purin-6-amine

  • Molecular FormulaC18H21N5O5
  • Average mass387.390 Da
  • Monoisotopic mass387.154266 Da
  • ChemSpider ID9727574
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

9H-Purin-6-amine, 9-β-D-glucopyranosyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-9-(β-D-glucopyranosyl)-9H-purin-6-amin [German] [ACD/IUPAC Name]
N-Benzyl-9-(β-D-glucopyranosyl)-9H-purin-6-amine [ACD/IUPAC Name]
N-Benzyl-9-(β-D-glucopyranosyl)-9H-purin-6-amine [French] [ACD/IUPAC Name]
(2R,3R,4S,5S,6R)-2-((6-(Benzylamino)-9H-purin-9-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
(2R,3R,4S,5S,6R)-2-[6-(benzylamino)-9H-purin-9-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
(2R,3R,4S,5S,6R)-2-[6-(benzylamino)purin-9-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
1-(6-benzylamino-purin-9-yl)-??-D-1-deoxy-glucopyranose
4294-17-1 [RN]
6-Benzylamino-9-(a-D-glucopyranosyl)purine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 713.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.6±3.0 kJ/mol
Flash Point: 385.5±35.7 °C
Index of Refraction: 1.762
Molar Refractivity: 96.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.27
ACD/KOC (pH 5.5): 41.14
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.29
ACD/KOC (pH 7.4): 41.79
Polar Surface Area: 146 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 74.2±7.0 dyne/cm
Molar Volume: 233.4±7.0 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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.41E-020  (Modified Grain method)
    Subcooled liquid VP: 6.95E-017 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):  140.9
       log Kow used: 0.12 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.043E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -22.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7450
   Biowin2 (Non-Linear Model)     :   0.1739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8613  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1614
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5981
 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):  9.27E-015 Pa (6.95E-017 mm Hg)
  Log Koa (Koawin est  ): 22.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E+008 
       Octanol/air (Koa) model:  8.28E+009 
   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 = 281.3894 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.368 Min
   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    :  31.32
      Log Koc:  1.496 

 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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.204E+021  hours   (5.017E+019 days)
    Half-Life from Model Lake : 1.314E+022  hours   (5.473E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.01e-007       0.912        1000       
   Water     38.3            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr




                    

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