ChemSpider 2D Image | (1S,2S,3S,4S,5R)-4-(6-Amino-9H-purin-9-yl)-1-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexane-2,3-diol | C11H13N5O4

(1S,2S,3S,4S,5R)-4-(6-Amino-9H-purin-9-yl)-1-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexane-2,3-diol

  • Molecular FormulaC11H13N5O4
  • Average mass279.252 Da
  • Monoisotopic mass279.096741 Da
  • ChemSpider ID140712

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2S,3S,4S,5R)-4-(6-Amino-9H-purin-9-yl)-1-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2,3-diol [German] [ACD/IUPAC Name]
(1S,2S,3S,4S,5R)-4-(6-Amino-9H-purin-9-yl)-1-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexane-2,3-diol [ACD/IUPAC Name]
(1S,2S,3S,4S,5R)-4-(6-Amino-9H-purin-9-yl)-1-(hydroxyméthyl)-6-oxabicyclo[3.1.0]hexane-2,3-diol [French] [ACD/IUPAC Name]
6-Oxabicyclo[3.1.0]hexane-2,3-diol, 4-(6-amino-9H-purin-9-yl)-1-(hydroxymethyl)-, (1S,2S,3S,4S,5R)- [ACD/Index Name]
6-Oxabicyclo(3.1.0)hexane-2,3-diol, 4-(6-amino-9H-purin-9-yl)-1-(hydroxymethyl)-, (1S-(1-α,2-β,3-β,4-α,5-α))-
72877-48-6 [RN]
neplanocin C

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

AIDS122590 [DBID]
AIDS-122590 [DBID]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 675.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 362.2±34.3 °C
Index of Refraction: 2.051
Molar Refractivity: 62.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.36
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.64
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.40
Polar Surface Area: 143 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 133.3±7.0 dyne/cm
Molar Volume: 121.1±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) =  -1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-015  (Modified Grain method)
    Subcooled liquid VP: 7.44E-013 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):  2.168e+004
       log Kow used: -1.68 (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:
       Aromatic Amines
       Epoxides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.356E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.68  (KowWin est)
  Log Kaw used:  -20.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3257
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7062  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5616  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3918
   Biowin6 (MITI Non-Linear Model):   0.0354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3580
 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):  9.92E-011 Pa (7.44E-013 mm Hg)
  Log Koa (Koawin est  ): 18.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E+004 
       Octanol/air (Koa) model:  7.66E+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 = 239.6743 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 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]:
  Total Ka (acid-catalyzed) at 25 deg C :  3.360E-003  L/mol-sec
  Ka Half-Life at pH 7:      65.369  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.966E+018  hours   (2.486E+017 days)
    Half-Life from Model Lake : 6.508E+019  hours   (2.712E+018 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       4.23e-009       1.07         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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