ChemSpider 2D Image | 3-(5-O-Phosphono-alpha-D-ribofuranosyl)-3,7-dihydro-6H-purine-6-thione | C10H13N4O7PS

3-(5-O-Phosphono-α-D-ribofuranosyl)-3,7-dihydro-6H-purine-6-thione

  • Molecular FormulaC10H13N4O7PS
  • Average mass364.272 Da
  • Monoisotopic mass364.024261 Da
  • ChemSpider ID2300259

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-(5-O-Phosphono-α-D-ribofuranosyl)-3,7-dihydro-6H-purin-6-thion [German] [ACD/IUPAC Name]
3-(5-O-Phosphono-α-D-ribofuranosyl)-3,7-dihydro-6H-purine-6-thione [ACD/IUPAC Name]
3-(5-O-Phosphono-α-D-ribofuranosyl)-3,7-dihydro-6H-purine-6-thione [French] [ACD/IUPAC Name]
6H-Purine-6-thione, 3,7-dihydro-3-(5-O-phosphono-α-D-ribofuranosyl)- [ACD/Index Name]
1,5-Dihydro-1-(5-O-phosphono-β-D-ribofuranosyl)-4H-pyrazolo(3,2-d)pyrimidine-4-thione
4H-Pyrazolo(3,2-d)pyrimidine-4-thione, 1,5-dihydro-1-(5-O-phosphono-β-D-ribofuranosyl)-
81944-82-3 [RN]
Thiopurinol ribonucleoside monophosphate
Tppr-MP

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

Density: 2.3±0.1 g/cm3
Boiling Point: 840.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.1±3.0 kJ/mol
Flash Point: 462.4±37.1 °C
Index of Refraction: 1.903
Molar Refractivity: 75.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -2.02
ACD/LogD (pH 5.5): -5.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 203 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 122.3±7.0 dyne/cm
Molar Volume: 161.5±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) =  -0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  496.7
       log Kow used: -0.35 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.988E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.35  (KowWin est)
  Log Kaw used:  -25.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5442
   Biowin2 (Non-Linear Model)     :   0.0336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7054  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0720
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9722
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 24.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  2.16E+012 
   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 = 224.1522 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 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: -0.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.012E+023  hours   (3.755E+022 days)
    Half-Life from Model Lake : 9.831E+024  hours   (4.096E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.71e-016       1.15         1000       
   Water     46.2            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 977 hr

Click to predict properties on the Chemicalize site


Advertisement