ChemSpider 2D Image | (1S,2S,3R,5R)-3-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)-1,2-cyclopentanediol | C11H15N5O3

(1S,2S,3R,5R)-3-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)-1,2-cyclopentanediol

  • Molecular FormulaC11H15N5O3
  • Average mass265.268 Da
  • Monoisotopic mass265.117493 Da
  • ChemSpider ID398046

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2S,3R,5R)-3-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)-1,2-cyclopentandiol [German] [ACD/IUPAC Name]
(1S,2S,3R,5R)-3-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)-1,2-cyclopentanediol [ACD/IUPAC Name]
(1S,2S,3R,5R)-3-(6-Amino-9H-purin-9-yl)-5-(hydroxyméthyl)-1,2-cyclopentanediol [French] [ACD/IUPAC Name]
1,2-Cyclopentanediol, 3-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-, (1S,2S,3R,5R)- [ACD/Index Name]
(1R,2S,3R,5R)-3-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
1,2-Cyclopentanediol, 3-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-, (1S,2S,3R,5R)
19186-33-5 [RN]
91382-84-2 [RN]
C-2',3'-OH-xylo-A
Carbocyclic-2',3'-OH xylo-adenosine

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

AIDS001022 [DBID]
AIDS-001022 [DBID]
NSC 613806 [DBID]
NSC613806 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 595.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 313.7±32.9 °C
Index of Refraction: 1.882
Molar Refractivity: 63.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -1.18
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.69
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.77
Polar Surface Area: 130 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 96.9±7.0 dyne/cm
Molar Volume: 137.8±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) =  -2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-015  (Modified Grain method)
    Subcooled liquid VP: 1.42E-012 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):  6.121e+004
       log Kow used: -2.12 (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
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.292E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.12  (KowWin est)
  Log Kaw used:  -17.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8637
   Biowin2 (Non-Linear Model)     :   0.6656
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9579  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3840
   Biowin6 (MITI Non-Linear Model):   0.0494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8295
 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):  1.89E-010 Pa (1.42E-012 mm Hg)
  Log Koa (Koawin est  ): 15.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+004 
       Octanol/air (Koa) model:  343 
   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 = 222.6830 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 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: -2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.17E+015  hours   (2.987E+014 days)
    Half-Life from Model Lake : 7.822E+016  hours   (3.259E+015 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       2.95e-006       1.15         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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