ChemSpider 2D Image | (2S,3S,4R,5R)-3-{[(2S)-2-Amino-3-(4-methoxyphenyl)propanoyl]amino}-5-(6-amino-9H-purin-9-yl)-4-hydroxytetrahydro-2-furancarboxylic acid | C20H23N7O6

(2S,3S,4R,5R)-3-{[(2S)-2-Amino-3-(4-methoxyphenyl)propanoyl]amino}-5-(6-amino-9H-purin-9-yl)-4-hydroxytetrahydro-2-furancarboxylic acid

  • Molecular FormulaC20H23N7O6
  • Average mass457.440 Da
  • Monoisotopic mass457.170990 Da
  • ChemSpider ID65394
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2S,3S,4R,5R)-3-{[(2S)-2-Amino-3-(4-methoxyphenyl)propanoyl]amino}-5-(6-amino-9H-purin-9-yl)-4-hydroxytetrahydro-2-furancarbonsäure [German] [ACD/IUPAC Name]
(2S,3S,4R,5R)-3-{[(2S)-2-Amino-3-(4-methoxyphenyl)propanoyl]amino}-5-(6-amino-9H-purin-9-yl)-4-hydroxytetrahydro-2-furancarboxylic acid [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[3-[[(2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3-deoxy-β-D-ribofuranuronosyl]- [ACD/Index Name]
Acide (2S,3S,4R,5R)-3-{[(2S)-2-amino-3-(4-méthoxyphényl)propanoyl]amino}-5-(6-amino-9H-purin-9-yl)-4-hydroxytétrahydro-2-furanecarboxylique [French] [ACD/IUPAC Name]
(2S,3S,4R,5R)-3-((S)-2-Amino-3-(4-methoxyphenyl)propanamido)-5-(6-amino-9H-purin-9-yl)-4-hydroxytetrahydrofuran-2-carboxylic acid
3',5'-Dideoxy-5'-carboxy-3'-[[[2-(4-methoxyphenyl)- 1-L-aminoethyl]carbonyl]amino]adenosine
86936-90-5 [RN]
Chryscandin
β-D-Ribofuranuronic acid, 3-((2-amino-3-(4-methoxyphenyl)-1-oxopropyl)amino)-1-(6-amino-9H-purin-9-yl)-1,3-dideoxy-, (S)-

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

AIDS008579 [DBID]
AIDS-008579 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.775
Molar Refractivity: 110.5±0.5 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.17
ACD/LogD (pH 5.5): -2.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 201 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 78.8±7.0 dyne/cm
Molar Volume: 264.6±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) =  -1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  821.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-024  (Modified Grain method)
    Subcooled liquid VP: 1E-020 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):  1383
       log Kow used: -1.55 (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-acid
       Aromatic Amines-acid
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-035  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.530E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.55  (KowWin est)
  Log Kaw used:  -33.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7306
   Biowin2 (Non-Linear Model)     :   0.3927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4065  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8419  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1144
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3740
 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):  1.33E-018 Pa (1E-020 mm Hg)
  Log Koa (Koawin est  ): 31.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+012 
       Octanol/air (Koa) model:  1.18E+019 
   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 = 305.0532 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.245 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: -1.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-035 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.757E+031  hours   (3.649E+030 days)
    Half-Life from Model Lake : 9.553E+032  hours   (3.98E+031 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       5.64e-014       0.841        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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