ChemSpider 2D Image | 2-CADO | C10H12ClN5O4

2-CADO

  • Molecular FormulaC10H12ClN5O4
  • Average mass301.686 Da
  • Monoisotopic mass301.057770 Da
  • ChemSpider ID8627

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3R,4S,5R)-2-(6-Amino-2-chloro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydro-3,4-furandiol
146-77-0 [RN]
205-678-3 [EINECS]
2-CADO
2-Chlor-9-(β-D-ribofuranosyl)-9H-purin-6-amin
2-Chloradenosin [German] [ACD/IUPAC Name]
2-chloro-adenosine
2-Chloroadenosine [ACD/IUPAC Name]
2-Chloroadénosine [French] [ACD/IUPAC Name]
2-Cl-Ado / 2-CADO
More...

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

43957 [DBID]
7W7ZUG45G8 [DBID]
AIDS122903 [DBID]
AIDS-122903 [DBID]
BRN 0043957 [DBID]
C5134_SIGMA [DBID]
CCRIS 4693 [DBID]
MLS000028365 [DBID]
NSC 36896 [DBID]
SMR000058612 [DBID]
More...
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      <p>Analog of <a title="Endogenous adenosine receptor agonist | Hello Bio" href="/adenosine.html" target="_self">adenosine</a>. Adenosine receptor agonist (K<sub>i</sub> values are 300, 80 and 1900 nM at A<sub>1</sub>, A<sub>2A</sub> and A<sub>3</sub> receptors resepectively. Shows anticonvulsant activity. Active <em>in vivo</em>.</p> Also inhibits the induction of long-term potentiation (LTP). Hello Bio HB2844
      <p>Analog of <a title=Endogenous adenosine receptor agonist | Hello Bio href=/adenosine.html target=_self>adenosine</a>. Adenosine receptor agonist (K<sub>i</sub> values are 300, 80 and 1900 nM at A<sub>1</sub>, A<sub>2A</sub> and A<sub>3</sub> receptors resepectively. Shows anticonvulsant activity. Active <em>in vivo</em>.</p> Also inhibits the induction of long-term potentiation (LTP). Hello Bio HB2844
      7-TM Receptors Tocris Bioscience 3136
      Adenosine receptor agonist Tocris Bioscience 3136
      Adenosine receptor agonist Hello Bio HB2844
      Adenosine Receptors Tocris Bioscience 3136
      Metabolically stable analog of adenosine that behaves as an adenosine receptor agonist (Ki values are 300, 80 and 1900 nM for A1, A2A and A3 receptors respectively). Anticonvulsive in vivo. Tocris Bioscience 3136
      Non-selective Adenosine Tocris Bioscience 3136
      Receptors & Transporters/G protein coupled receptors/Adenosine/Non-selective Hello Bio HB2844

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

Density: 2.2±0.1 g/cm3
Boiling Point: 643.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 342.8±34.3 °C
Index of Refraction: 1.912
Molar Refractivity: 64.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.46
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.22
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.22
Polar Surface Area: 140 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 106.5±7.0 dyne/cm
Molar Volume: 137.5±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) =  -0.73
    Log Kow (Exper. database match) =  -0.37
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-015  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  1217
       log Kow used: -0.37 (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 :   8.25E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.240E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (exp database)
  Log Kaw used:  -20.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3166
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6622  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2554
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3854
 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):  3.55E-011 Pa (2.66E-013 mm Hg)
  Log Koa (Koawin est  ): 20.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E+004 
       Octanol/air (Koa) model:  3.1E+007 
   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 = 193.5284 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.663 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: -0.37 (expkow database)

 Volatilization from Water:
    Henry LC:  8.25E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.233E+019  hours   (5.136E+017 days)
    Half-Life from Model Lake : 1.345E+020  hours   (5.603E+018 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       6.14e-009       1.33         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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