ChemSpider 2D Image | R-1479 | C9H12N6O5

R-1479

  • Molecular FormulaC9H12N6O5
  • Average mass284.229 Da
  • Monoisotopic mass284.086914 Da
  • ChemSpider ID402579
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

478182-28-4 [RN]
4-Amino-1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Amino-1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxyméthyl)tétrahydro-2-furanyl]-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4-amino-1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-one (non-preferred name)
4'-azidocytidine
R-1479
[478182-28-4]
2133-80-4 [RN]
4-amino-1-((2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidin-2(1H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M71RA9DMGJ [DBID]
AIDS010556 [DBID]
AIDS-010556 [DBID]
UNII:M71RA9DMGJ [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Anti-infection MedChem Express HY-10444
      Anti-infection; MedChem Express HY-10444
      HCV MedChem Express HY-10444
      R1479 (4'-azidocytidine), is a potent and highly specific inhibitor of HCV replication in cell culture, and that its triphosphate is a potent and highly selective inhibitor of NS5B mediated RNA synthe sis, the HCV encoded RNA polymerase. MedChem Express
      R1479 (4'-azidocytidine), is a potent and highly specific inhibitor of HCV replication in cell culture, and that its triphosphate is a potent and highly selective inhibitor of NS5B mediated RNA synthesis, the HCV encoded RNA polymerase.; IC50 Value: 1.28 uM (HCV replicon assay) [1]; Target: HCV; in vitro: R1479 (4'-azidocytidine) is a specific inhibitor of HCV replication in the HCV subgenomic replicon system (IC(50) = 1.28 microM) with similar potency compared with 2'-C-methylcytidine (IC(50) = 1.13 microM). MedChem Express HY-10444
      R1479 (4'-azidocytidine), is a potent and highly specific inhibitor of HCV replication in cell culture, and that its triphosphate is a potent and highly selective inhibitor of NS5B mediated RNA synthesis, the HCV encoded RNA polymerase.;IC50 Value: 1.28 uM (HCV replicon assay) [1];Target: HCV;In vitro: R1479 (4'-azidocytidine) is a specific inhibitor of HCV replication in the HCV subgenomic replicon system (IC(50) = 1.28 microM) with similar potency compared with 2'-C-methylcytidine (IC(50) = 1.13 microM). R1479 showed no effect on cell viability or proliferation of HCV replicon or Huh-7 cells at concentrations up to 2 mM. HCV replicon RNA could be fully cleared from replicon cells after prolonged incubation with R1479 [2].;In vivo: ;Toxicity: R1479 displayed good activity in the replicon assay with no measurable cytotoxic or cytostatic effect [1].Clinical trial: A Study of Balapiravir in Patients With Dengue Virus Infection. Phase 1 MedChem Express HY-10444

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -0.20
ACD/LogD (pH 5.5): -1.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.59
ACD/LogD (pH 7.4): -1.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.74
Polar Surface Area: 141 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -8.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-019  (Modified Grain method)
    Subcooled liquid VP: 9.36E-017 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):  1e+006
       log Kow used: -8.19 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.466E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -8.19  (KowWin est)
  Log Kaw used:  -24.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5566
   Biowin2 (Non-Linear Model)     :   0.0552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8279  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5059
   Biowin6 (MITI Non-Linear Model):   0.1139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2025
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.25E-014 Pa (9.36E-017 mm Hg)
  Log Koa (Koawin est  ): 16.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E+008 
       Octanol/air (Koa) model:  1.18E+004 
   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 = 131.1783 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 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    :  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: -8.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.015E+023  hours   (1.256E+022 days)
    Half-Life from Model Lake : 3.289E+024  hours   (1.37E+023 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       1.53e-009       1.93         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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