ChemSpider 2D Image | 2-[(9-{(2R,3R,4S,5R)-3,4-Dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}-9H-purin-6-yl)amino]succinic acid | C14H18N5O11P

2-[(9-{(2R,3R,4S,5R)-3,4-Dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}-9H-purin-6-yl)amino]succinic acid

  • Molecular FormulaC14H18N5O11P
  • Average mass463.293 Da
  • Monoisotopic mass463.074036 Da
  • ChemSpider ID389122
  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

2-[(9-{(2R,3R,4S,5R)-3,4-Dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}-9H-purin-6-yl)amino]bernsteinsäure [German] [ACD/IUPAC Name]
2-[(9-{(2R,3R,4S,5R)-3,4-Dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}-9H-purin-6-yl)amino]succinic acid [ACD/IUPAC Name]
Acide 2-[(9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)méthyl]tétrahydro-2-furanyl}-9H-purin-6-yl)amino]succinique [French] [ACD/IUPAC Name]
Adenosine, N-(1,2-dicarboxyethyl)-, 5'-(dihydrogen phosphate) [ACD/Index Name]
19046-78-7 [RN]
6-Succino-5'-adenylic acid
Adenylosuccinic acid

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

C03794 [DBID]
CHEBI:15919 [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 921.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.4±3.0 kJ/mol
Flash Point: 511.3±37.1 °C
Index of Refraction: 1.834
Molar Refractivity: 92.9±0.5 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -0.62
ACD/LogD (pH 5.5): -7.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 256 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 125.3±7.0 dyne/cm
Molar Volume: 210.8±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) =  -2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  3.595e+004
       log Kow used: -2.79 (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:

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-040  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.493E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.79  (KowWin est)
  Log Kaw used:  -37.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  35.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4087
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0809  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0912  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0234
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7932
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 35.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  3.01E+022 
   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 = 276.5792 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.844 Min
   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: -2.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-040 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.902E+036  hours   (1.626E+035 days)
    Half-Life from Model Lake : 4.256E+037  hours   (1.773E+036 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       7.52e-029       0.928        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr


Click to predict properties on the Chemicalize site

Feedback Form