ChemSpider 2D Image | 6-Amino-3-bromo-1-(beta-D-ribofuranosyl)-1,2-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one | C10H12BrN5O5

6-Amino-3-bromo-1-(β-D-ribofuranosyl)-1,2-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

  • Molecular FormulaC10H12BrN5O5
  • Average mass362.137 Da
  • Monoisotopic mass361.002167 Da
  • ChemSpider ID398336

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

4H-Pyrazolo[3,4-d]pyrimidin-4-one, 6-amino-3-bromo-1,2-dihydro-1-β-D-ribofuranosyl- [ACD/Index Name]
6-Amino-3-brom-1-(β-D-ribofuranosyl)-1,2-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
6-Amino-3-bromo-1-(β-D-ribofuranosyl)-1,2-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [ACD/IUPAC Name]
6-Amino-3-bromo-1-(β-D-ribofuranosyl)-1,2-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Pyrazolo(3,4-d)pyrimidin-4-one, 6-amino-3-bromo-1,5-dihydro-1-β-D-ribofuranosyl-
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 6-amino-3-bromo-1,5-dihydro-1-β-D-ribofuranosyl-
6-Amino-3-bromo-1-β-D-ribofuranosylpyrazolo(3,4-d)pyrimidin-4(5H)-one
6-Amino-3-bromo-1-β-D-ribofuranosylpyrazolo[3,4-d]pyrimidin-4(5H)-one
96555-37-2 [RN]
Pyrazolopyrimidine nucleoside

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

AIDS001495 [DBID]
AIDS-001495 [DBID]

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

Density: 2.6±0.1 g/cm3
Boiling Point: 580.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.8±6.0 kJ/mol
Flash Point: 305.1±32.9 °C
Index of Refraction: 1.986
Molar Refractivity: 68.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: -1.53
ACD/LogD (pH 5.5): -1.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.59
ACD/LogD (pH 7.4): -1.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.61
Polar Surface Area: 153 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 125.6±7.0 dyne/cm
Molar Volume: 138.0±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) =  -2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-015  (Modified Grain method)
    Subcooled liquid VP: 8.6E-013 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: -2.89 (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 :   4.92E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.449E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.89  (KowWin est)
  Log Kaw used:  -26.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5936
   Biowin2 (Non-Linear Model)     :   0.0201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7341  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3856
   Biowin6 (MITI Non-Linear Model):   0.0263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1609
 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):  1.15E-010 Pa (8.6E-013 mm Hg)
  Log Koa (Koawin est  ): 23.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E+004 
       Octanol/air (Koa) model:  1.57E+011 
   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 =  59.3639 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.162 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    :  25.56
      Log Koc:  1.408 

 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: -2.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.265E+025  hours   (9.436E+023 days)
    Half-Life from Model Lake :  2.47E+026  hours   (1.029E+025 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       1.09e-015       4.32         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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