ChemSpider 2D Image | Ganciclovir | C9H13N5O4

Ganciclovir

  • Molecular FormulaC9H13N5O4
  • Average mass255.231 Da
  • Monoisotopic mass255.096756 Da
  • ChemSpider ID3336

More details:



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

1,3-Propanediol, 2-[(2,3-dihydro-6-hydroxy-2-imino-9H-purin-9-yl)methoxy]- [ACD/Index Name]
2-[(6-Hydroxy-2-imino-2,3-dihydro-9H-purin-9-yl)methoxy]-1,3-propandiol [German] [ACD/IUPAC Name]
2-[(6-Hydroxy-2-imino-2,3-dihydro-9H-purin-9-yl)methoxy]-1,3-propanediol [ACD/IUPAC Name]
2-[(6-Hydroxy-2-imino-2,3-dihydro-9H-purin-9-yl)méthoxy]-1,3-propanediol [French] [ACD/IUPAC Name]
2-Amino-1,9-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-6H-purin-6-one
2-Amino-9-{[(1,3-dihydroxy-2-propanyl)oxy]methyl}-1,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-9-{[(1,3-dihydroxy-2-propanyl)oxy]methyl}-1,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-9-{[(1,3-dihydroxy-2-propanyl)oxy]méthyl}-1,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
2-amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-1,9-dihydro-6H-purin-6-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:465284 [DBID]
DRG 0018 [DBID]
RS 21592 [DBID]
AIDS043791 [DBID]
AIDS-043791 [DBID]
AIDS045688 [DBID]
AIDS-045688 [DBID]
AIDS045689 [DBID]
AIDS-045689 [DBID]
AIDS095382 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-28703]
    • Safety:

      20/21/22 Novochemy [NC-28703]
      20/21/36/37/39 Novochemy [NC-28703]
      GHS07; GHS09 Novochemy [NC-28703]
      H304; H403 Novochemy [NC-28703]
      H360 LKT Labs [G0152]
      IRRITANT Matrix Scientific 090598
      J05AB06 Wikidata Q417640
      None LKT Labs [G0152]
      P261; P262 Biosynth Q-201148
      P332+P313; P305+P351+P338 Novochemy [NC-28703]
      R22 Novochemy [NC-28703]
      R46;R60;R61 LKT Labs [G0152]
      S01AD09 Wikidata Q417640
      T LKT Labs [G0152]
      Warning Novochemy [NC-28703]
    • Target Organs:

      Antiviral;DNA/RNA Synthesis inhibitor TargetMol T0688
    • Chemical Class:

      An oxopurine that is guanine substituted by a [(1,3-dihydroxypropan-2-yl)oxy]methyl group at position 9. Ganciclovir is an antiviral drug used to treat or prevent AIDS-related cytomegalovirus infecti ons. ChEBI CHEBI:465284
    • Drug Status:

      approved BIONET-Key Organics KS-1065
    • Bio Activity:

      Anti-infection MedChem Express HY-13637
      Anti-infection; MedChem Express HY-13637
      Antiviral agent; Zerenex Molecular [ZBioX-0265]
      DNA Damage/DNA Repair;Microbiology & Virology TargetMol T0688
      DNA polymerase inhibitor; DNA polymerase ;TK TargetMol T0688
      Ganciclovir is an antiviral drug for feline herpesvirus type-1 with IC50 of 5.2 ?M.; IC50 value: 5.2 uM [1]; Target: feline herpesvirus type-1 (FHV-1); in vitro: In vitro efficacy of idoxuridine and ganciclovir against FHV-1 was approximately equivalent and about twice that of cidofovir and penciclovir [1]. MedChem Express HY-13637
      HSV MedChem Express HY-13637

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.761
Molar Refractivity: 57.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -2.07
ACD/LogD (pH 5.5): -1.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.76
ACD/LogD (pH 7.4): -1.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.73
Polar Surface Area: 135 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 86.7±7.0 dyne/cm
Molar Volume: 140.6±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) =  -3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-015  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  1e+006
       log Kow used: -3.85 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.268E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.85  (KowWin est)
  Log Kaw used:  -18.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5961
   Biowin2 (Non-Linear Model)     :   0.1407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9464  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7287  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3866
   Biowin6 (MITI Non-Linear Model):   0.1321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7959
 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):  2.37E-010 Pa (1.78E-012 mm Hg)
  Log Koa (Koawin est  ): 14.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+004 
       Octanol/air (Koa) model:  84.7 
   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 = 191.5790 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.670 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: -3.85 (estimated)

 Volatilization from Water:
    Henry LC:  1E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.354E+016  hours   (3.897E+015 days)
    Half-Life from Model Lake :  1.02E+018  hours   (4.252E+016 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       1.83e-007       1.33         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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