ChemSpider 2D Image | Vidarabine | C10H13N5O4

Vidarabine

  • Molecular FormulaC10H13N5O4
  • Average mass267.241 Da
  • Monoisotopic mass267.096741 Da
  • ChemSpider ID20400
  • defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

2842
3XQD2MEW34
5536-17-4 [RN]
6-Amino-9-b-D-arabinofuranosylpurine
6-Amino-9-β-D-arabinofuranosylpurine
6-Amino-9-β-D-arabinofuranosylpurine
9-(b-D-Arabinofuranosyl)adenine
9-(β-D-arabinofuranosyl)-9H-adenine
9-(β-D-Arabinofuranosyl)-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-(β-D-Arabinofuranosyl)-9H-purin-6-amine [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A5762_SIGMA [DBID]
AI3-52821 [DBID]
AIDS007328 [DBID]
AIDS-007328 [DBID]
BRN 0624881 [DBID]
CCRIS 3383 [DBID]
CHEBI:22250 [DBID]
CI-673 [DBID]
DivK1c_000191 [DBID]
FA2DM6879K [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      OFF-WHITE POWDER NIH Clinical Collection [SMR000471872]
    • Safety:

      GHS08 Biosynth W-203087
      H361 Biosynth W-203087
      J05AB03 Wikidata Q415107
      P281 Biosynth W-203087
      S01AD06 Wikidata Q415107
      Warning Biosynth W-203087
    • Chemical Class:

      A purine nucleoside in which adenine is attached to arabinofuranose via a <stereo>beta</stereo>-<element>N</element><smallsup>9</smallsup>-glycosidic bond. ChEBI CHEBI:45327
    • Compound Source:

      synthetic Microsource [01500609]
    • Bio Activity:

      Anti-infection MedChem Express HY-B0277
      Anti-infection; Cell Cycle/DNA Damage; MedChem Express HY-B0277
      HSV MedChem Express HY-B0277
      HSV Nucleoside antimetabolite/analog MedChem Express HY-B0277
      Vidarabine is an antiviral drug which is active against herpes simplex and varicella zoster viruses. MedChem Express
      Vidarabine is an antiviral drug which is active against herpes simplex and varicella zoster viruses.; Target: DNA/RNA Synthesis; Vidarabine is a nucleoside antibiotic isolated from Streptomyces antibioticus. MedChem Express HY-B0277
      Vidarabine is an antiviral drug which is active against herpes simplex and varicella zoster viruses.;Target: DNA/RNA SynthesisVidarabine is a nucleoside antibiotic isolated from Streptomyces antibioticus. It has some antineoplastic properties and has broad spectrum activity against DNA viruses in cell cultures and significant antiviral activity against infections caused by a variety of viruses such as the herpes viruses, the vaccinia VIRUS and varicella zoster virus [1]. MedChem Express HY-B0277

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

Density: 2.1±0.1 g/cm3
Boiling Point: 676.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 362.8±34.3 °C
Index of Refraction: 1.907
Molar Refractivity: 60.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -1.02
ACD/LogD (pH 5.5): -1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.70
ACD/LogD (pH 7.4): -0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.94
Polar Surface Area: 140 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 107.6±7.0 dyne/cm
Molar Volume: 128.2±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) =  -1.38
    Log Kow (Exper. database match) =  -1.05
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  -1.11
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-015  (Modified Grain method)
    MP  (exp database):  257-257.5 deg C
    Subcooled liquid VP: 1.12E-012 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):  8228
       log Kow used: -1.11 (expkow database)
       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 :   1.11E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.406E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.11  (exp database)
  Log Kaw used:  -20.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5154
   Biowin2 (Non-Linear Model)     :   0.0590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9449  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3599
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6922
 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):  1.49E-010 Pa (1.12E-012 mm Hg)
  Log Koa (Koawin est  ): 19.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+004 
       Octanol/air (Koa) model:  4.2E+006 
   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 = 238.3639 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 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: -1.11 (expkow database)

 Volatilization from Water:
    Henry LC:  1.11E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.623E+018  hours   (3.593E+017 days)
    Half-Life from Model Lake : 9.407E+019  hours   (3.919E+018 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       6.71e-009       1.08         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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