ChemSpider 2D Image | 2-Amino-5-(aminocarbonyl)-6-(methylthio)-7-((2-hydroxyethoxy)methyl)pyrrolo(2,3-d)pyrimidin-4-one | C11H15N5O4S

2-Amino-5-(aminocarbonyl)-6-(methylthio)-7-((2-hydroxyethoxy)methyl)pyrrolo(2,3-d)pyrimidin-4-one

  • Molecular FormulaC11H15N5O4S
  • Average mass313.333 Da
  • Monoisotopic mass313.084473 Da
  • ChemSpider ID398531

More details:

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

1H-Pyrrolo(2,3-d)pyrimidine-5-carboxamide, 2-amino-4,7-dihydro-7-((2-hydroxyethoxy)methyl)-6-(methylthio)-4-oxo-
1H-Pyrrolo[2,3-d]pyrimidine-5-carboxamide, 2-amino-4,7-dihydro-7-[(2-hydroxyethoxy)methyl]-6-(methylthio)-4-oxo- [ACD/Index Name]
2-Amino-5-(aminocarbonyl)-6-(methylthio)-7-((2-hydroxyethoxy)methyl)pyrrolo(2,3-d)pyrimidin-4-one
2-Amino-5-(aminocarbonyl)-6-(methylthio)-7-[(2-hydroxyethoxy)methyl]pyrrolo[2,3-d]pyrimidin-4-one
2-Amino-7-[(2-hydroxyethoxy)methyl]-6-(methylsulfanyl)-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-carboxamid [German] [ACD/IUPAC Name]
2-Amino-7-[(2-hydroxyethoxy)methyl]-6-(methylsulfanyl)-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carboxamide [ACD/IUPAC Name]
2-Amino-7-[(2-hydroxyéthoxy)méthyl]-6-(méthylsulfanyl)-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carboxamide [French] [ACD/IUPAC Name]
127945-64-6 [RN]
2-Amino-7-((2-hydroxyethoxy)methyl)-6-(methylthio)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
7-NH2CO-8-MeS-Acyclic-7-deaza-dG

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

AIDS001861 [DBID]
AIDS-001861 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 626.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 332.5±34.3 °C
Index of Refraction: 1.762
Molar Refractivity: 73.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.80
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.65
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.66
Polar Surface Area: 170 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 81.1±7.0 dyne/cm
Molar Volume: 178.5±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) =  -2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-017  (Modified Grain method)
    Subcooled liquid VP: 7.83E-015 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):  1.123e+005
       log Kow used: -2.76 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.641E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.76  (KowWin est)
  Log Kaw used:  -25.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3857
   Biowin2 (Non-Linear Model)     :   0.0482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0572
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1357
 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):  1.04E-012 Pa (7.83E-015 mm Hg)
  Log Koa (Koawin est  ): 22.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E+006 
       Octanol/air (Koa) model:  6.14E+009 
   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 =  40.9269 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.136 Hrs
   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: -2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.106E+023  hours   (2.544E+022 days)
    Half-Life from Model Lake : 6.661E+024  hours   (2.776E+023 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       5.35e-012       6.27         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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