(2S)-2-Amino-4-({[(2S,3S,4R,5S)-5-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}sulfanyl)butanoic acid (non-preferred name)

Molecular FormulaC₁₄H₂₀N₆O₅S
Average mass384.411 Da
Monoisotopic mass384.121582 Da
ChemSpider ID10399032

- 5 of 5 defined stereocentres

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Names and Synonyms

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

(2S)-2-Amino-4-({[(2S,3S,4R,5S)-5-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}sulfanyl)butanoic acid (non-preferred name) [ACD/IUPAC Name]

(2S)-2-Amino-4-({[(2S,3S,4R,5S)-5-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}sulfanyl)butansäure (non-preferred name) [German] [ACD/IUPAC Name]

Acide (2S)-2-amino-4-({[(2S,3S,4R,5S)-5-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthyl}sulfanyl)butanoïque (non-preferred name) [French] [ACD/IUPAC Name]

D-Ribitol, 5-S-[(3S)-3-amino-3-carboxypropyl]-1-C-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-5-thio-, (1S)- [ACD/Index Name]

(S)-2-Amino-4-((((2S,3S,4R,5S)-5-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)butanoic acid

53276-26-9 [RN]

75899-14-8 [RN]

MFCD01684631

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:
Boiling Point:	811.9±0.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization:	123.7±0.0 kJ/mol
Flash Point:	444.8±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors:	11
#H bond donors:	8
#Freely Rotating Bonds:	10
#Rule of 5 Violations:	2

ACD/LogP:	-0.73
ACD/LogD (pH 5.5):	-3.29
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-3.28
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	223 Å²
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-021  (Modified Grain method)
    Subcooled liquid VP: 1.38E-017 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):  1.481e+004
       log Kow used: -4.65 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.373E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.65  (KowWin est)
  Log Kaw used:  -29.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5274
   Biowin2 (Non-Linear Model)     :   0.0219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9150  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8628  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0824
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8987
 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):  1.84E-015 Pa (1.38E-017 mm Hg)
  Log Koa (Koawin est  ): 25.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+009 
       Octanol/air (Koa) model:  3.03E+012 
   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 = 293.4014 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.248 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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: -4.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.585E+028  hours   (1.077E+027 days)
    Half-Life from Model Lake :  2.82E+029  hours   (1.175E+028 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       1.94e-013       0.875        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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(2S)-2-Amino-4-({[(2S,3S,4R,5S)-5-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}sulfanyl)butanoic acid (non-preferred name)

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