ChemSpider 2D Image | 7-Deaza-2'-deoxyguanosine | C11H14N4O4

7-Deaza-2'-deoxyguanosine

  • Molecular FormulaC11H14N4O4
  • Average mass266.253 Da
  • Monoisotopic mass266.101501 Da
  • ChemSpider ID114155

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-Amino-7-(2-deoxy-β-D-erythro-pentofuranosyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one [ACD/IUPAC Name]
2-Amino-7-(2-desoxy-β-D-erythro-pentofuranosyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-Amino-7-(2-désoxy-β-D-érythro-pentofuranosyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
4H-Pyrrolo[2,3-d]pyrimidin-4-one, 2-amino-7-(2-deoxy-β-D-erythro-pentofuranosyl)-1,7-dihydro- [ACD/Index Name]
7-Deaza-2'-deoxyguanosine
86392-75-8 [RN]
[86392-75-8] [RN]
2-amino-7-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
2-Amino-7-(2-deoxy-?-D-erythro-pentofuranosyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7668FG8W4U [DBID]
UNII:7668FG8W4U [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: 621.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.8±3.0 kJ/mol
    Flash Point: 329.6±34.3 °C
    Index of Refraction: 1.834
    Molar Refractivity: 61.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 5
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: -0.68
    ACD/LogD (pH 5.5): -0.86
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.66
    ACD/LogD (pH 7.4): -0.80
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.72
    Polar Surface Area: 122 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 91.6±7.0 dyne/cm
    Molar Volume: 139.5±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) =  -1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-015  (Modified Grain method)
    Subcooled liquid VP: 1.02E-012 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):  6.943e+005
       log Kow used: -1.83 (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 :   7.10E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.558E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.83  (KowWin est)
  Log Kaw used:  -19.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3856
   Biowin2 (Non-Linear Model)     :   0.0149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6672  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2778
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3532
 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):  1.36E-010 Pa (1.02E-012 mm Hg)
  Log Koa (Koawin est  ): 17.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+004 
       Octanol/air (Koa) model:  1.25E+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 = 249.4193 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   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: -1.83 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.346E+018  hours   (5.607E+016 days)
    Half-Life from Model Lake : 1.468E+019  hours   (6.116E+017 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       1.37e-008       1.02         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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