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Search term: InChIKey=BIRQNXWAXWLATA-IOSLPCCCSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-Amino-4-oxo-7-(beta-D-ribofuranosyl)-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | C12H13N5O5

2-Amino-4-oxo-7-(β-D-ribofuranosyl)-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

  • Molecular FormulaC12H13N5O5
  • Average mass307.262 Da
  • Monoisotopic mass307.091675 Da
  • ChemSpider ID8120007

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1H-Pyrrolo[2,3-d]pyrimidine-5-carbonitrile, 2-amino-4,7-dihydro-4-oxo-7-β-D-ribofuranosyl- [ACD/Index Name]
2-Amino-4-oxo-7-(β-D-ribofuranosyl)-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-oxo-7-(β-D-ribofuranosyl)-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile [ACD/IUPAC Name]
2-Amino-4-oxo-7-(β-D-ribofuranosyl)-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile [French] [ACD/IUPAC Name]
2-Amino-5-cyano-3,4-dihydro-7-ß-d-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidine-4-one
2-Amino-7-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
61210-21-7 [RN]
7-CYANO-7-DEAZAGUANOSINE
MFCD28976107

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

    Density: 2.1±0.1 g/cm3
    Boiling Point: 765.6±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 117.0±3.0 kJ/mol
    Flash Point: 416.8±35.7 °C
    Index of Refraction: 1.886
    Molar Refractivity: 68.9±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 6
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 2
    ACD/LogP: -1.30
    ACD/LogD (pH 5.5): -1.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.05
    ACD/LogD (pH 7.4): -1.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.06
    Polar Surface Area: 166 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 108.5±7.0 dyne/cm
    Molar Volume: 149.7±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) =  -3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-019  (Modified Grain method)
    Subcooled liquid VP: 1.87E-016 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: -3.41 (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
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.79E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.084E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.41  (KowWin est)
  Log Kaw used:  -23.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8318
   Biowin2 (Non-Linear Model)     :   0.7292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6542  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3751
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0125
 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):  2.49E-014 Pa (1.87E-016 mm Hg)
  Log Koa (Koawin est  ): 20.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+008 
       Octanol/air (Koa) model:  4.04E+007 
   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 = 233.5564 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.183750 E-17 cm3/molecule-sec
      Half-Life =     6.237 Days (at 7E11 mol/cm3)
   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: -3.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.79E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.773E+022  hours   (7.386E+020 days)
    Half-Life from Model Lake : 1.934E+023  hours   (8.057E+021 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       7.82e-009       1.09         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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