ChemSpider 2D Image | 6-(Benzyloxy)-9-(2-deoxy-beta-D-erythro-pentofuranosyl)-9H-purin-2-amine | C17H19N5O4

6-(Benzyloxy)-9-(2-deoxy-β-D-erythro-pentofuranosyl)-9H-purin-2-amine

  • Molecular FormulaC17H19N5O4
  • Average mass357.364 Da
  • Monoisotopic mass357.143707 Da
  • ChemSpider ID111580

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

6-(Benzyloxy)-9-(2-deoxy-β-D-erythro-pentofuranosyl)-9H-purin-2-amine [ACD/IUPAC Name]
6-(Benzyloxy)-9-(2-desoxy-β-D-erythro-pentofuranosyl)-9H-purin-2-amin [German] [ACD/IUPAC Name]
6-(Benzyloxy)-9-(2-désoxy-β-D-érythro-pentofuranosyl)-9H-purin-2-amine [French] [ACD/IUPAC Name]
9H-Purin-2-amine, 9-(2-deoxy-β-D-erythro-pentofuranosyl)-6-(phenylmethoxy)- [ACD/Index Name]
(2R,3S,5R)-5-(2-Amino-6-(benzyloxy)-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
129732-90-7 [RN]
6-o-benzyl-2'-deoxyguanosine
Guanosine, 2'-deoxy-6-O-(phenylmethyl)-
MFCD00870645
O(6)-Benzyl-2'-deoxyguanosine
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 724.0±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.0±3.0 kJ/mol
    Flash Point: 391.7±35.7 °C
    Index of Refraction: 1.750
    Molar Refractivity: 90.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): 0.57
    ACD/BCF (pH 5.5): 1.59
    ACD/KOC (pH 5.5): 48.34
    ACD/LogD (pH 7.4): 0.57
    ACD/BCF (pH 7.4): 1.59
    ACD/KOC (pH 7.4): 48.53
    Polar Surface Area: 129 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 70.6±7.0 dyne/cm
    Molar Volume: 221.4±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-017  (Modified Grain method)
    Subcooled liquid VP: 1.84E-014 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):  371.9
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6417e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.690E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -16.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5738
   Biowin2 (Non-Linear Model)     :   0.2461
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5496  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1103
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4072
 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):  2.45E-012 Pa (1.84E-014 mm Hg)
  Log Koa (Koawin est  ): 18.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+006 
       Octanol/air (Koa) model:  3.06E+005 
   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 = 243.0962 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 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    :  10
      Log Koc:  1.000 

 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 = -0.289 (BCF = 0.5144)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.355E+015  hours   (9.812E+013 days)
    Half-Life from Model Lake : 2.569E+016  hours   (1.07E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000486        1.06         1000       
   Water     35.2            900          1000       
   Soil      64.7            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement