ChemSpider 2D Image | 4,6-Dimethyl-3-(2,3,5-tri-O-acetyl-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one | C20H23N5O8

4,6-Dimethyl-3-(2,3,5-tri-O-acetyl-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one

  • Molecular FormulaC20H23N5O8
  • Average mass461.425 Da
  • Monoisotopic mass461.154663 Da
  • ChemSpider ID114773
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

4,6-Dimethyl-3-(2,3,5-tri-O-acetyl-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-on [German] [ACD/IUPAC Name]
4,6-Dimethyl-3-(2,3,5-tri-O-acetyl-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one [ACD/IUPAC Name]
4,6-Diméthyl-3-(2,3,5-tri-O-acétyl-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one [French] [ACD/IUPAC Name]
9H-Imidazo[1,2-a]purin-9-one, 3,4-dihydro-4,6-dimethyl-3-(2,3,5-tri-O-acetyl-D-ribofuranosyl)- [ACD/Index Name]
[(2R,3R,4R)-3,4-BIS(ACETYLOXY)-5-{4,6-DIMETHYL-9-OXO-3H,4H,9H-IMIDAZO[1,2-A]PURIN-3-YL}OXOLAN-2-YL]METHYL ACETATE
[(2R,3R,4R)-3,4-BIS(ACETYLOXY)-5-{4,6-DIMETHYL-9-OXOIMIDAZO[1,2-A]PURIN-3-YL}OXOLAN-2-YL]METHYL ACETATE
68768-34-3 [RN]
9H-Imidazo(1,2-a)purin-9-one, 3,4-dihydro-4,6-dimethyl-3-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-
Wyosine triacetate
Yt Nucleoside triacetate

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

Density: 1.6±0.1 g/cm3
Boiling Point: 727.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.3±3.0 kJ/mol
Flash Point: 394.0±35.7 °C
Index of Refraction: 1.679
Molar Refractivity: 110.5±0.5 cm3
#H bond acceptors: 13
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.66
ACD/KOC (pH 5.5): 49.97
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.67
ACD/KOC (pH 7.4): 50.16
Polar Surface Area: 144 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 292.7±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):  582.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-013  (Modified Grain method)
    Subcooled liquid VP: 2.07E-010 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):  997.9
       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:
       Esters
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.344E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -16.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5525
   Biowin2 (Non-Linear Model)     :   0.9739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2618  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4502
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5427
 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):  2.76E-008 Pa (2.07E-010 mm Hg)
  Log Koa (Koawin est  ): 16.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  109 
       Octanol/air (Koa) model:  5.96E+003 
   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 = 185.0021 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.694 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  17.56
      Log Koc:  1.244 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.449E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.033  days   
  Kb Half-Life at pH 7:     180.328  days   

 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:  1.33E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.456E+014  hours   (3.94E+013 days)
    Half-Life from Model Lake : 1.032E+016  hours   (4.298E+014 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       1.34e-007       1.38         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr




                    

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