ChemSpider 2D Image | (4R)-2-Amino-9-(2-deoxy-D-erythro-pentofuranosyl)-4-hydroxy-4,9-dihydro-1H-purine-6,8-dione | C10H13N5O6

(4R)-2-Amino-9-(2-deoxy-D-erythro-pentofuranosyl)-4-hydroxy-4,9-dihydro-1H-purine-6,8-dione

  • Molecular FormulaC10H13N5O6
  • Average mass299.240 Da
  • Monoisotopic mass299.086578 Da
  • ChemSpider ID112222
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(4R)-2-Amino-9-(2-deoxy-D-erythro-pentofuranosyl)-4-hydroxy-4,9-dihydro-1H-purine-6,8-dione [ACD/IUPAC Name]
(4R)-2-Amino-9-(2-desoxy-D-erythro-pentofuranosyl)-4-hydroxy-4,9-dihydro-1H-purin-6,8-dion [German] [ACD/IUPAC Name]
(4R)-2-Amino-9-(2-désoxy-D-érythro-pentofuranosyl)-4-hydroxy-4,9-dihydro-1H-purine-6,8-dione [French] [ACD/IUPAC Name]
1H-Purine-6,8-dione, 2-amino-9-(2-deoxy-D-erythro-pentofuranosyl)-4,9-dihydro-4-hydroxy-, (4R)- [ACD/Index Name]
137608-89-0 [RN]
4,8-dihydro-4-hydroxy-8-oxo-2'-deoxyguanosine
4-OH-8-O-2'dG
8-Oxo-deoxyguanosine
Guanosine, 2'-deoxy-4,8-dihydro-4-hydroxy-8-oxo-, (4R)-

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

Density: 2.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.957
Molar Refractivity: 62.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: -1.00
ACD/LogD (pH 5.5): -2.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 170 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 138.0±7.0 dyne/cm
Molar Volume: 128.1±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) =  -3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-019  (Modified Grain method)
    Subcooled liquid VP: 2.5E-016 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):  5.305e+005
       log Kow used: -3.44 (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 :   6.96E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.783E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.44  (KowWin est)
  Log Kaw used:  -20.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6014
   Biowin2 (Non-Linear Model)     :   0.1875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5828  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4464
   Biowin6 (MITI Non-Linear Model):   0.0660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0334
 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):  3.33E-014 Pa (2.5E-016 mm Hg)
  Log Koa (Koawin est  ): 17.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E+007 
       Octanol/air (Koa) model:  3.13E+004 
   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 =  89.0725 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.441 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 = 0.500 (BCF = 3.162)
       log Kow used: -3.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.96E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.455E+019  hours   (6.063E+017 days)
    Half-Life from Model Lake : 1.587E+020  hours   (6.614E+018 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       6.98e-006       2.88         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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