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, version: 14.00

    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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