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Search term: 45864 (Found by CSID)
ChemSpider 2D Image | Didanosine | C10H12N4O3

Didanosine

  • Molecular FormulaC10H12N4O3
  • Average mass236.227 Da
  • Monoisotopic mass236.090942 Da
  • ChemSpider ID45864

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

2',3'-dideoxy-inosine
2',3'-Dideoxyinosine
69655-05-6 [RN]
6H-Purin-6-one, 1,9-dihydro-9-[(2R,5S)-tetrahydro-5-(hydroxymethyl)-2-furanyl]- [ACD/Index Name]
9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
9-[(2R,5S)-5-(Hydroxymethyl)tetrahydro-2-furanyl]-1,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
9-[(2R,5S)-5-(Hydroxymethyl)tetrahydro-2-furanyl]-1,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
9-[(2R,5S)-5-(Hydroxyméthyl)tétrahydro-2-furanyl]-1,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
9-[(2R,5S)-5-(Hydroxymethyl)tetrahydrofuran-2-yl]-1,9-dihydro-6H-purin-6-on
9-[(2R,5S)-5-(Hydroxymethyl)tetrahydrofuran-2-yl]-1,9-dihydro-6H-purin-6-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3619529 [DBID]
6664 [DBID]
DRG 0016 [DBID]
K3GDH6OH08 [DBID]
AIDS000004 [DBID]
AIDS-000004 [DBID]
AIDS000597 [DBID]
AIDS-000597 [DBID]
AIDS000888 [DBID]
AIDS-000888 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      white to beige crystalline solid OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      Organic Compound; Ether; Amide; Drug; Antimetabolite; Metabolite; Anti-HIV Agent; Synthetic Compound; Reverse Transcriptase Inhibitor Toxin, Toxin-Target Database T3D4786
      ORL-RAT LD50 > 2000 mg kg-1, ORL-MUS LD50 > 2000 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      J05AF02 Wikidata Q422606
      Minimize exposure. OU Chemical Safety Data (No longer updated) More details

    • Target Organs:

      Reverse Transcriptase inhibitor TargetMol T2578

    • Chemical Class:

      A purine 2',3'-dideoxyribonucleoside that is inosine in which the hydroxy groups at both the 2' and the 3' positions on the sugar moiety have been replaced by hydrogen. ChEBI CHEBI:490877
      A purine 2',3'-dideoxyribonucleoside that is inosine in which the hydroxy groups at both the 2' and the 3' positions on the sugar moiety have been replaced by hydrogen. An antiviral drug, it is used a s a medication to treat HIV/AIDS. ChEBI CHEBI:490877

    • Bio Activity:

      Anti-infection MedChem Express HY-B0249
      Anti-infection; MedChem Express HY-B0249
      Didanosine(Videx) is a reverse transcriptase inhibitor with an IC50 of 0.49 ?M.; Target: NRTIs; HIV; Didanosine is a dideoxynucleoside compound in which the 3'-hydroxy group on the sugar moiety has been replaced by a hydrogen. MedChem Express HY-B0249
      DNA Damage/DNA Repair;Microbiology & Virology TargetMol T2578
      HIV MedChem Express HY-B0249
      HIV NRTIs MedChem Express HY-B0249
      Reverse Transcriptase TargetMol T2578

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

Density: 1.8±0.1 g/cm3
Boiling Point: 644.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 343.6±28.7 °C
Index of Refraction: 1.798
Molar Refractivity: 57.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.33
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.90
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.73
Polar Surface Area: 89 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 79.2±7.0 dyne/cm
Molar Volume: 134.1±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) =  -3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-012  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  1e+006
       log Kow used: -3.14 (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 :   1.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.833E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.14  (KowWin est)
  Log Kaw used:  -14.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4465
   Biowin2 (Non-Linear Model)     :   0.0655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8284  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6266  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3106
   Biowin6 (MITI Non-Linear Model):   0.0469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6554
 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):  3.17E-008 Pa (2.38E-010 mm Hg)
  Log Koa (Koawin est  ): 10.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  94.5 
       Octanol/air (Koa) model:  0.0222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.64 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.4739 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 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    :  25.75
      Log Koc:  1.411 

 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: -3.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.591E+012  hours   (1.913E+011 days)
    Half-Life from Model Lake : 5.009E+013  hours   (2.087E+012 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       2.39e-005       1.19         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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