ChemSpider 2D Image | Bucladesine | C18H24N5O8P

Bucladesine

  • Molecular FormulaC18H24N5O8P
  • Average mass469.386 Da
  • Monoisotopic mass469.136261 Da
  • ChemSpider ID9306

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(1Z)-N-{9-[(4aR,6R,7R,7aR)-7-(Butyryloxy)-2-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9H-purin-6-yl}butanimidic acid [ACD/IUPAC Name]
(1Z)-N-{9-[(4aR,6R,7R,7aR)-7-(Butyryloxy)-2-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9H-purin-6-yl}butanimidsäure [German] [ACD/IUPAC Name]
(4aR,6R,7R,7aR)-6-[6-(butanoylamino)-9H-purin-9-yl]-2-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl butanoate
(4aR,6R,7R,7aR)-6-[6-(Butyrylamino)-9H-purin-9-yl]-2-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl butyrate [ACD/IUPAC Name]
(4aR,6R,7R,7aR)-6-[6-(Butyrylamino)-9H-purin-9-yl]-2-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ylbutyrat [German] [ACD/IUPAC Name]
206-649-8 [EINECS]
362-74-3 [RN]
Acide (1Z)-N-{9-[(4aR,6R,7R,7aR)-7-(butyryloxy)-2-hydroxy-2-oxydotétrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9H-purin-6-yl}butanimidique [French] [ACD/IUPAC Name]
bucladesina [Spanish] [INN]
Bucladesine [INN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5288 [DBID]
63X7MBT2LQ [DBID]
AIDS006260 [DBID]
AIDS-006260 [DBID]
Bio1_000426 [DBID]
Bio1_000915 [DBID]
Bio1_001404 [DBID]
BRN 0871714 [DBID]
CCRIS 2053 [DBID]
DT 5621 [DBID]
More...
  • Miscellaneous

    • Chemical Class:

      A 3',5'-cyclic purine nucleotide that is the 2'-butanoate ester and 6-<element>N</element>-butanoyl derivative of 3',5'-cyclic AMP. ChEBI CHEBI:50095
      A 3',5'-cyclic purine nucleotide that is the 2'-butanoate ester and 6-N-butanoyl derivative of 3',5'-cyclic AMP. ChEBI CHEBI:50095

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

Density: 1.7±0.1 g/cm3
Boiling Point: 694.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.9±3.0 kJ/mol
Flash Point: 373.9±34.3 °C
Index of Refraction: 1.717
Molar Refractivity: 106.9±0.5 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 177 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 75.4±7.0 dyne/cm
Molar Volume: 271.5±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-010  (Modified Grain method)
    Subcooled liquid VP: 7.58E-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):  467.3
       log Kow used: 0.45 (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 :   1.92E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.353E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -26.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5610
   Biowin2 (Non-Linear Model)     :   0.4218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2392  (months      )
   Biowin4 (Primary Survey Model) :   3.5952  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0720
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0254
 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):  1.01E-007 Pa (7.58E-010 mm Hg)
  Log Koa (Koawin est  ): 26.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  8.81E+013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.3216 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.345 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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]:
  Total Kb for pH > 8 at 25 deg C :  1.455E-003  L/mol-sec
  Kb Half-Life at pH 8:      15.097  years  
  Kb Half-Life at pH 7:     150.970  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.607E+024  hours   (2.753E+023 days)
    Half-Life from Model Lake : 7.207E+025  hours   (3.003E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.49e-018       0.878        1000       
   Water     47.5            1.44e+003    1000       
   Soil      52.4            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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