ChemSpider 2D Image | nucleocidin | C10H13FN6O6S

nucleocidin

  • Molecular FormulaC10H13FN6O6S
  • Average mass364.310 Da
  • Monoisotopic mass364.060120 Da
  • ChemSpider ID65250
  • defined stereocentres - 4 of 4 defined stereocentres


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

[(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-2-fluor-3,4-dihydroxytetrahydro-2-furanyl]methylsulfamat [German] [ACD/IUPAC Name]
[(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-2-fluor-3,4-dihydroxytetrahydro-2-furanyl]methylsulfamat (non-preferred name) [German] [ACD/IUPAC Name]
[(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-2-fluoro-3,4-dihydroxytetrahydro-2-furanyl]methyl sulfamate [ACD/IUPAC Name]
[(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-2-fluoro-3,4-dihydroxytetrahydro-2-furanyl]methyl sulfamate (non-preferred name) [ACD/IUPAC Name]
[(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-2-fluoro-3,4-dihydroxytetrahydrofuran-2-yl]methyl sulfamate (non-preferred name)
24751-69-7 [RN]
4'-C-Fluoroadenosine 5'-sulfamate
4'-Fluoro-5'-O-sulfamoyladenosine
nucleocidin
Sulfamate de [(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-fluoro-3,4-dihydroxytétrahydro-2-furanyl]méthyle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F5097NG7JT [DBID]
UNII:F5097NG7JT [DBID]
AIDS002148 [DBID]
AIDS-002148 [DBID]
nchembio706-4 [DBID]
NSC 521007 [DBID]
T-3018 [DBID]
UNII-F5097NG7JT [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.2±0.1 g/cm3
Boiling Point: 747.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.4±3.0 kJ/mol
Flash Point: 405.9±35.7 °C
Index of Refraction: 1.848
Molar Refractivity: 72.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.11
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.50
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.67
Polar Surface Area: 197 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 112.3±7.0 dyne/cm
Molar Volume: 162.7±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) =  -1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-017  (Modified Grain method)
    Subcooled liquid VP: 1.25E-014 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):  9432
       log Kow used: -1.85 (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 :   1.12E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.448E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.85  (KowWin est)
  Log Kaw used:  -23.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1265
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3583  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3095  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0174
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1858
 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):  1.67E-012 Pa (1.25E-014 mm Hg)
  Log Koa (Koawin est  ): 21.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+006 
       Octanol/air (Koa) model:  7.57E+008 
   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 = 209.2595 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 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: -1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.978E+021  hours   (4.157E+020 days)
    Half-Life from Model Lake : 1.088E+023  hours   (4.535E+021 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       2.06e-010       1.23         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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