ChemSpider 2D Image | 2'-Deoxy-β-L-adenosine | C10H13N5O3

2'-Deoxy-β-L-adenosine

  • Molecular FormulaC10H13N5O3
  • Average mass251.242 Da
  • Monoisotopic mass251.101837 Da
  • ChemSpider ID428824
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2s,3r,5s)-5-(6-Amino-9h-Purin-9-Yl)-Tetrahydro-2-(Hydroxymethyl)furan-3-Ol
14365-45-8 [RN]
2'-Deoxy-β-L-adenosine
9-(2-Deoxy-β-L-erythro-pentofuranosyl)-9H-purin-6-amine [ACD/IUPAC Name]
9-(2-Desoxy-β-L-erythro-pentofuranosyl)-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-(2-Désoxy-β-L-érythro-pentofuranosyl)-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-(2-deoxy-β-L-erythro-pentofuranosyl)- [ACD/Index Name]
(2S,3R,5R)-5-(6-Amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
(2S,3R,5S)-5-(6-Amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
More...

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

AIDS112551 [DBID]
AIDS-112551 [DBID]
ZINC00039105 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 627.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.6±3.0 kJ/mol
    Flash Point: 333.1±34.3 °C
    Index of Refraction: 1.863
    Molar Refractivity: 59.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.55
    ACD/LogD (pH 5.5): -0.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.02
    ACD/LogD (pH 7.4): -0.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.51
    Polar Surface Area: 119 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 93.7±7.0 dyne/cm
    Molar Volume: 130.9±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) =  -0.71
        Log Kow (Exper. database match) =  -0.55
           Exper. Ref:  Hansch,C et al. (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  500.99  (Adapted Stein & Brown method)
        Melting Pt (deg C):  213.06  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.58E-013  (Modified Grain method)
        Subcooled liquid VP: 5.59E-011 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):  3363
           log Kow used: -0.55 (expkow database)
           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:
           Aromatic Amines
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.04E-021  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.485E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.55  (exp database)
      Log Kaw used:  -18.906  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.356
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3643
       Biowin2 (Non-Linear Model)     :   0.0251
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8203  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6260  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2537
       Biowin6 (MITI Non-Linear Model):   0.0283
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4000
     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):  7.45E-009 Pa (5.59E-011 mm Hg)
      Log Koa (Koawin est  ): 18.356
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  403 
           Octanol/air (Koa) model:  5.57E+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 = 232.5537 E-12 cm3/molecule-sec
          Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.552 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: -0.55 (expkow database)
    
     Volatilization from Water:
        Henry LC:  3.04E-021 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.053E+017  hours   (1.272E+016 days)
        Half-Life from Model Lake :  3.33E+018  hours   (1.388E+017 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       1.59e-009       1.1          1000       
       Water     38.9            360          1000       
       Soil      61.1            720          1000       
       Sediment  0.0712          3.24e+003    0          
         Persistence Time: 580 hr
    
    
    
    
                        

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