ChemSpider 2D Image | 3-(2-Deoxy-beta-D-erythro-pentofuranosyl)-6,7-dihydroxy-6-methyl-3,4,6,7-tetrahydro-9H-imidazo[1,2-a]purin-9-one | C13H17N5O6

3-(2-Deoxy-β-D-erythro-pentofuranosyl)-6,7-dihydroxy-6-methyl-3,4,6,7-tetrahydro-9H-imidazo[1,2-a]purin-9-one

  • Molecular FormulaC13H17N5O6
  • Average mass339.304 Da
  • Monoisotopic mass339.117889 Da
  • ChemSpider ID4589961
  • defined stereocentres - 3 of 5 defined stereocentres


More details:






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

3-(2-Deoxy-β-D-erythro-pentofuranosyl)-6,7-dihydroxy-6-methyl-3,4,6,7-tetrahydro-9H-imidazo[1,2-a]purin-9-one [ACD/IUPAC Name]
3-(2-Desoxy-β-D-erythro-pentofuranosyl)-6,7-dihydroxy-6-methyl-3,4,6,7-tetrahydro-9H-imidazo[1,2-a]purin-9-on [German] [ACD/IUPAC Name]
3-(2-Désoxy-β-D-érythro-pentofuranosyl)-6,7-dihydroxy-6-méthyl-3,4,6,7-tétrahydro-9H-imidazo[1,2-a]purin-9-one [French] [ACD/IUPAC Name]
9H-Imidazo[1,2-a]purin-9-one, 3-(2-deoxy-β-D-erythro-pentofuranosyl)-3,4,6,7-tetrahydro-6,7-dihydroxy-6-methyl- [ACD/Index Name]
159062-85-8 [RN]
3-(2-deoxypentofuranosyl)-3,5,6,7-tetrahydro-6,7-dihydroxy-6-methyl-9H-imidazo(1,2-a)purin-9-one
3-(2-DEOXYPENTOFURANOSYL)-3,5,6,7-TETRAHYDRO-6,7-DIHYDROXY-6-METHYL-9H-IMIDAZO[1,2-A]PURIN-9-ONE
3-(2-Deoxy-β-D-erythro-pentofuranosyl)-3,5,6,7-tetrahydro-6,7-dihydroxy-6-methyl-9H-imidazo(1,2-a)purin-9-one
6,7-DIHYDROXY-3-[(2R,4S,5R)-4-HYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-6-METHYL-3H,4H,6H,7H,9H-IMIDAZO[1,2-A]PURIN-9-ONE
6,7-DIHYDROXY-3-[(2R,4S,5R)-4-HYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-6-METHYL-4H,7H-IMIDAZO[1,2-A]PURIN-9-ONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.1±0.1 g/cm3
Boiling Point: 746.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.2±3.0 kJ/mol
Flash Point: 405.4±35.7 °C
Index of Refraction: 1.908
Molar Refractivity: 75.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: -3.60
ACD/LogD (pH 5.5): -3.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 153 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 108.5±7.0 dyne/cm
Molar Volume: 161.0±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) =  -5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-019  (Modified Grain method)
    Subcooled liquid VP: 1.46E-016 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: -5.59 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.929E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.59  (KowWin est)
  Log Kaw used:  -19.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7411
   Biowin2 (Non-Linear Model)     :   0.2855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6542  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7888  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5136
   Biowin6 (MITI Non-Linear Model):   0.0456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0987
 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):  1.95E-014 Pa (1.46E-016 mm Hg)
  Log Koa (Koawin est  ): 13.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+008 
       Octanol/air (Koa) model:  13.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.7433 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.929 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: -5.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.716E+017  hours   (4.048E+016 days)
    Half-Life from Model Lake :  1.06E+019  hours   (4.416E+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       0.000194        0.925        1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 971 hr




                    

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