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Search term: InChIKey=UNUYMBPXEFMLNW-DWVDDHQFSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N6-threonylcarbamoyladenosine | C15H20N6O8

N6-threonylcarbamoyladenosine

  • Molecular FormulaC15H20N6O8
  • Average mass412.355 Da
  • Monoisotopic mass412.134247 Da
  • ChemSpider ID141829

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S,3R)-2-[({9-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-9H-purin-6-yl}carbamoyl)amino]-3-hydroxybutanoic acid (non-preferred name) [ACD/IUPAC Name]
(2S,3R)-2-[({9-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-9H-purin-6-yl}carbamoyl)amino]-3-hydroxybutansäure (non-preferred name) [German] [ACD/IUPAC Name]
24719-82-2 [RN]
Acide (2S,3R)-2-[({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxyméthyl)tétrahydro-2-furanyl]-9H-purin-6-yl}carbamoyl)amino]-3-hydroxybutanoïque (non-preferred name) [French] [ACD/IUPAC Name]
Adenosine, N-[[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]carbonyl]- [ACD/Index Name]
N-[(9-β-D-ribofuranosylpurin-6-yl)carbamoyl]threonine
N6-threonylcarbamoyladenosine
(2S,3R)-2-[({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}carbamoyl)amino]-3-hydroxybutanoic acid
(2S,3R)-2-[({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}carbamoyl)amino]-3-hydroxybutanoic acid
(2S,3R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid
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  • Miscellaneous

    • Chemical Class:

      An <element>N</element>-(adenosin-<element>N</element><smallsup>6</smallsup>-ylcarbonyl)threonine in which the threonine portion has <stereo>L</stereo>-configuration. ChEBI CHEBI:21440

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.811
Molar Refractivity: 90.4±0.5 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -1.36
ACD/LogD (pH 5.5): -4.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 212 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 94.9±7.0 dyne/cm
Molar Volume: 209.3±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) =  -2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  745.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-023  (Modified Grain method)
    Subcooled liquid VP: 7.92E-020 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):  1.027e+004
       log Kow used: -2.24 (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:
       Neutral Organics-acid
       Ureas(substituted)-acid
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.601E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.24  (KowWin est)
  Log Kaw used:  -28.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9115
   Biowin2 (Non-Linear Model)     :   0.2383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2837  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1464  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3272
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8783
 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):  1.06E-017 Pa (7.92E-020 mm Hg)
  Log Koa (Koawin est  ): 26.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E+011 
       Octanol/air (Koa) model:  1.4E+014 
   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 = 255.8804 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 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: -2.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.813E+027  hours   (2.006E+026 days)
    Half-Life from Model Lake : 5.251E+028  hours   (2.188E+027 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       2.65e-010       1            1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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