ChemSpider 2D Image | N(6)-carbamoylmethyl-2'-deoxyadenosine | C12H16N6O4

N(6)-carbamoylmethyl-2'-deoxyadenosine

  • Molecular FormulaC12H16N6O4
  • Average mass308.293 Da
  • Monoisotopic mass308.123291 Da
  • ChemSpider ID10219423

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-({9-[(2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-9H-purin-6-yl}amino)acetamid (non-preferred name) [German] [ACD/IUPAC Name]
2-({9-[(2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-9H-purin-6-yl}amino)acetamide (non-preferred name) [ACD/IUPAC Name]
2-({9-[(2R,4S,5R)-4-Hydroxy-5-(hydroxyméthyl)tétrahydro-2-furanyl]-9H-purin-6-yl}amino)acétamide (non-preferred name) [French] [ACD/IUPAC Name]
89014-18-6 [RN]
Adenosine, N-(2-amino-2-oxoethyl)-2'-deoxy- [ACD/Index Name]
N(6)-carbamoylmethyl-2'-deoxyadenosine
N(6)-(carbamoylmethyl)deoxyadenosine
N(6)-carbamoylmethyldeoxyadenosine
N-(9β-D-2'-Deoxyribofuranosylpurin-6-yl)glycinamide
  • Miscellaneous

    • Chemical Class:

      A nucleoside analogue that is adenosine in which one of the exocyclic amino hydrogens is replaced by a carbamoylmethyl group. ChEBI CHEBI:102719

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

Density: 1.9±0.0 g/cm3
Boiling Point: 773.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 118.1±0.0 kJ/mol
Flash Point: 421.5±0.0 °C
Index of Refraction: 1.826
Molar Refractivity: 72.2±0.0 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -1.05
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.38
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.41
Polar Surface Area: 148 Å2
Polarizability: 28.6±0.0 10-24cm3
Surface Tension: 91.0±0.0 dyne/cm
Molar Volume: 165.0±0.0 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) =  -1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42E-017  (Modified Grain method)
    Subcooled liquid VP: 2.82E-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):  1.712e+004
       log Kow used: -1.76 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.758E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.76  (KowWin est)
  Log Kaw used:  -24.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5473
   Biowin2 (Non-Linear Model)     :   0.1445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6400  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7491  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2600
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1419
 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):  3.76E-012 Pa (2.82E-014 mm Hg)
  Log Koa (Koawin est  ): 22.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E+005 
       Octanol/air (Koa) model:  5.16E+009 
   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 = 241.0684 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 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: -1.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.089E+022  hours   (2.12E+021 days)
    Half-Life from Model Lake : 5.552E+023  hours   (2.313E+022 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       1.6e-011        1.06         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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