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Search term: JCBNBPGERWWBNS (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 5-Amino-3-(2,3,5-tri-O-acetyl-beta-D-ribofuranosyl)[1,3]thiazolo[4,5-d]pyrimidine-2,7(3H,4H)-dione | C16H18N4O9S

5-Amino-3-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)[1,3]thiazolo[4,5-d]pyrimidine-2,7(3H,4H)-dione

  • Molecular FormulaC16H18N4O9S
  • Average mass442.401 Da
  • Monoisotopic mass442.079437 Da
  • ChemSpider ID115248
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

5-Amino-3-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)[1,3]thiazolo[4,5-d]pyrimidin-2,7(3H,4H)-dion [German] [ACD/IUPAC Name]
5-Amino-3-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)[1,3]thiazolo[4,5-d]pyrimidine-2,7(3H,4H)-dione [ACD/IUPAC Name]
5-Amino-3-(2,3,5-tri-O-acétyl-β-D-ribofuranosyl)[1,3]thiazolo[4,5-d]pyrimidine-2,7(3H,4H)-dione [French] [ACD/IUPAC Name]
Thiazolo[4,5-d]pyrimidine-2,7(3H,4H)-dione, 5-amino-3-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)- [ACD/Index Name]
124737-24-2 [RN]
5-amino-3-(2,3,5-tri-O-acetyl-β-ribofuranosyl)thiazolo(4,5-d)pyrimidine-2,7-dione
Acetic acid, 4-acetoxy-2-acetoxymethyl-5-(5-amino-2,7-dioxo-6,7-dihydro-thiazolo[4,5-d]pyrimidin-3-yl)-tetrahydro-furan-3-yl ester
ATTPD
Thiazolo(4,5-d)pyrimidine-2,7(3H,4H)-dione, 5-amino-3-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)

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

AIDS165326 [DBID]
AIDS-165326 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 580.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.0±32.9 °C
Index of Refraction: 1.726
Molar Refractivity: 97.7±0.5 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -0.77
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.69
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.69
Polar Surface Area: 201 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 73.9±7.0 dyne/cm
Molar Volume: 245.7±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) =  -1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-016  (Modified Grain method)
    Subcooled liquid VP: 6.9E-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):  1902
       log Kow used: -1.60 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.066E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7916
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5868  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0802  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4856
   Biowin6 (MITI Non-Linear Model):   0.0675
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0395
 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):  9.2E-011 Pa (6.9E-013 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26E+004 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.3883 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.767 Hrs
   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    :  381.1
      Log Koc:  2.581 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.449E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.033  days   
  Kb Half-Life at pH 7:     180.328  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-019 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.961E+015  hours   (2.484E+014 days)
    Half-Life from Model Lake : 6.503E+016  hours   (2.71E+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       8.21e-006       1.52         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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