ChemSpider 2D Image | coformycin | C11H16N4O5

coformycin

  • Molecular FormulaC11H16N4O5
  • Average mass284.268 Da
  • Monoisotopic mass284.112061 Da
  • ChemSpider ID23756

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(8R)-3-(β-D-Ribofuranosyl)-3,4,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol [ACD/IUPAC Name]
(8R)-3-(β-D-Ribofuranosyl)-3,4,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol [German] [ACD/IUPAC Name]
(8R)-3-(β-D-Ribofuranosyl)-3,4,7,8-tétrahydroimidazo[4,5-d][1,3]diazépin-8-ol [French] [ACD/IUPAC Name]
11033-22-0 [RN]
2-(8-Hydroxy-7,8-dihydro-6H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol
coformycin
E49510ZL0H
Imidazo(4,5-d)(1,3)diazepin-8-ol, 3,4,7,8-tetrahydro-3-β-D-ribofuranosyl-, (R)-
imidazo[4,5-d][1,3]diazepin-8-ol, 3,4,7,8-tetrahydro-3-β-D-ribofuranosyl-, (8R)-
Imidazo[4,5-d][1,3]diazepin-8-ol, 3,6,7,8-tetrahydro-3-β-D-ribofuranosyl-, (8R)- [ACD/Index Name]
More...

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

AIDS031186 [DBID]
AIDS-031186 [DBID]
C01677 [DBID]
CHEBI:16213 [DBID]
NSC 277817 [DBID]
NSC277817 [DBID]
  • Miscellaneous

    • Chemical Class:

      An <element>N</element>-glycosyl in which (8<stereo>R</stereo>)-3,6,7,8-tetrahydroimidazo[4,5-<ital>d</ital>][1,3]diazepin-8-ol is attached to ribofuranose via a <stereo>beta</stereo>-<element>N</elem ent><smallsup>3</smallsup>-glycosidic bond. compound The parent of the class of coformycins. ChEBI CHEBI:16213

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

Density: 2.0±0.1 g/cm3
Boiling Point: 720.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.5±3.0 kJ/mol
Flash Point: 389.5±35.7 °C
Index of Refraction: 1.829
Molar Refractivity: 63.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -2.52
ACD/LogD (pH 5.5): -4.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 93.3±7.0 dyne/cm
Molar Volume: 144.8±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) =  -3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-016  (Modified Grain method)
    Subcooled liquid VP: 1.28E-013 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: -3.76 (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:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.083E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.76  (KowWin est)
  Log Kaw used:  -16.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8998
   Biowin2 (Non-Linear Model)     :   0.5035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2022  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9457  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6687
   Biowin6 (MITI Non-Linear Model):   0.1180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2920
 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):  1.71E-011 Pa (1.28E-013 mm Hg)
  Log Koa (Koawin est  ): 12.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+005 
       Octanol/air (Koa) model:  0.966 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.1786 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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: -3.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.14E+014  hours   (3.808E+013 days)
    Half-Life from Model Lake : 9.971E+015  hours   (4.155E+014 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       0.000285        0.984        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr

Click to predict properties on the Chemicalize site


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