ChemSpider 2D Image | 2'-Amino-2'-deoxyguanosine | C10H14N6O4

2'-Amino-2'-deoxyguanosine

  • Molecular FormulaC10H14N6O4
  • Average mass282.256 Da
  • Monoisotopic mass282.107666 Da
  • ChemSpider ID151665
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

2'-Amino-2'-deoxyguanosine [ACD/IUPAC Name]
2'-Amino-2'-desoxyguanosin [German] [ACD/IUPAC Name]
2'-Amino-2'-désoxyguanosine [French] [ACD/IUPAC Name]
Guanosine, 2'-amino-2'-deoxy- [ACD/Index Name]
[60966-26-9]
2AG
2'-Amino-2'-deoxy-D-guanosine
2-amino-2-deoxyguanosine
2'-AMino-2'-deoxyguanosine,2'-NH2-dG
2-amino-9-((2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1,9-dihydro-6H-purin-6-one
More...

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

AIDS167752 [DBID]
AIDS-167752 [DBID]
NSC 241514 [DBID]
NSC241514 [DBID]

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

Density: 2.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.986
Molar Refractivity: 61.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: -1.16
ACD/LogD (pH 5.5): -3.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 161 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 127.6±7.0 dyne/cm
Molar Volume: 124.9±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) =  -5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-016  (Modified Grain method)
    Subcooled liquid VP: 7.55E-014 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: -5.16 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.60E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.802E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.16  (KowWin est)
  Log Kaw used:  -23.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7371
   Biowin2 (Non-Linear Model)     :   0.2529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9111  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3411
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2449
 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-011 Pa (7.55E-014 mm Hg)
  Log Koa (Koawin est  ): 18.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E+005 
       Octanol/air (Koa) model:  5.47E+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 = 259.8069 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.642 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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: -5.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.6E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.294E+022  hours   (5.393E+020 days)
    Half-Life from Model Lake : 1.412E+023  hours   (5.883E+021 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       3.64e-011       0.982        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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