ChemSpider 2D Image | 2-Amino-5-{[(3,4-dihydroxy-6-oxabicyclo[3.1.0]hex-2-yl)amino]methyl}-7-(beta-D-ribofuranosyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one | C17H23N5O8

2-Amino-5-{[(3,4-dihydroxy-6-oxabicyclo[3.1.0]hex-2-yl)amino]methyl}-7-(β-D-ribofuranosyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one

  • Molecular FormulaC17H23N5O8
  • Average mass425.393 Da
  • Monoisotopic mass425.154663 Da
  • ChemSpider ID2300068
  • defined stereocentres - 4 of 9 defined stereocentres


More details:






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

2-Amino-5-{[(3,4-dihydroxy-6-oxabicyclo[3.1.0]hex-2-yl)amino]methyl}-7-(β-D-ribofuranosyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-Amino-5-{[(3,4-dihydroxy-6-oxabicyclo[3.1.0]hex-2-yl)amino]methyl}-7-(β-D-ribofuranosyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one [ACD/IUPAC Name]
2-Amino-5-{[(3,4-dihydroxy-6-oxabicyclo[3.1.0]hex-2-yl)amino]méthyl}-7-(β-D-ribofuranosyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Pyrrolo[2,3-d]pyrimidin-4-one, 2-amino-5-[[(3,4-dihydroxy-6-oxabicyclo[3.1.0]hex-2-yl)amino]methyl]-1,7-dihydro-7-β-D-ribofuranosyl- [ACD/Index Name]
107865-20-3 [RN]
7-(5-((2,3-Epoxy-4,5-dihydroxycyclopent-1-yl)amino)methyl)-7-deazaguanosine
Epoxyqueuosine
Nucleoside oQ
Queuosine 2,3-epoxide

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

Density: 2.3±0.1 g/cm3
Boiling Point: 864.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.6±3.0 kJ/mol
Flash Point: 476.3±37.1 °C
Index of Refraction: 2.002
Molar Refractivity: 91.1±0.5 cm3
#H bond acceptors: 13
#H bond donors: 9
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -2.09
ACD/LogD (pH 5.5): -4.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 207 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 126.3±7.0 dyne/cm
Molar Volume: 181.9±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) =  -4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  777.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  342.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-024  (Modified Grain method)
    Subcooled liquid VP: 6.01E-021 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: -4.38 (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
       Epoxides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-035  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.284E-031 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.38  (KowWin est)
  Log Kaw used:  -32.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5640
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9311  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7967  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2447
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1632
 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):  8.01E-019 Pa (6.01E-021 mm Hg)
  Log Koa (Koawin est  ): 28.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E+012 
       Octanol/air (Koa) model:  4.45E+015 
   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 = 362.4066 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.250 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.039E-002  L/mol-sec
  Ka Half-Life at pH 7:       5.438  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-035 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.145E+031  hours   (8.937E+029 days)
    Half-Life from Model Lake :  2.34E+032  hours   (9.749E+030 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       5.9e-013        0.708        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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