ChemSpider 2D Image | 2'-C-Methylcytidine | C10H15N3O5

2'-C-Methylcytidine

  • Molecular FormulaC10H15N3O5
  • Average mass257.243 Da
  • Monoisotopic mass257.101166 Da
  • ChemSpider ID438226

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2'-C-Methylcytidine [ACD/IUPAC Name]
2’-c-methylcytidine
20724-73-6 [RN]
27FS20C1D8
2'-C-Methyl Cytidine
2'-C-Methylcytidin [German] [ACD/IUPAC Name]
2'-C-methyl-cytidine
2-C-METHYLCYTIDINE
2'-C-Méthylcytidine [French] [ACD/IUPAC Name]
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2-dihydropyrimidin-2-one
More...

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

AIDS162359 [DBID]
AIDS-162359 [DBID]
AIDS189540 [DBID]
AIDS-189540 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Anti-infection MedChem Express HY-10468
      Anti-infection; MedChem Express HY-10468
      HCV MedChem Express HY-10468
      NM107 is a inhibitors of HCV RNA replication with IC50 of 7.0 ?M in vitro.; IC50 value: 7.0 ?M; Target:HCV RNA replication; NM107 is a potent and selective inhibitor of flavi- and pesti-virus replication in cell culture, with inhibitory activity and cytotoxicity against HCV 1b replicon cells, IC50 is 1.13 ?M. MedChem Express HY-10468

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

Density: 1.7±0.1 g/cm3
Boiling Point: 523.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.8±6.0 kJ/mol
Flash Point: 270.7±32.9 °C
Index of Refraction: 1.700
Molar Refractivity: 57.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.80
ACD/LogD (pH 5.5): -1.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.48
ACD/LogD (pH 7.4): -1.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.57
Polar Surface Area: 129 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 76.7±7.0 dyne/cm
Molar Volume: 149.0±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) =  -2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-011  (Modified Grain method)
    Subcooled liquid VP: 8.58E-010 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):  5.424e+004
       log Kow used: -2.00 (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 :   2.08E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.023E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.00  (KowWin est)
  Log Kaw used:  -17.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4112
   Biowin2 (Non-Linear Model)     :   0.0276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4377
   Biowin6 (MITI Non-Linear Model):   0.0771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4279
 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):  1.14E-007 Pa (8.58E-010 mm Hg)
  Log Koa (Koawin est  ): 15.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.2 
       Octanol/air (Koa) model:  288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.5665 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 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): 0.999 (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: -2.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.515E+015  hours   (1.881E+014 days)
    Half-Life from Model Lake : 4.925E+016  hours   (2.052E+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       3.83e-009       1.21         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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