ChemSpider 2D Image | 2-Amino-3,5-dihydro-7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-1-pyrrolidinyl]methyl]-4H-pyrrolo[3,2-d]pyrimidin-4-one | C12H17N5O3

2-Amino-3,5-dihydro-7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-1-pyrrolidinyl]methyl]-4H-pyrrolo[3,2-d]pyrimidin-4-one

  • Molecular FormulaC12H17N5O3
  • Average mass279.295 Da
  • Monoisotopic mass279.133148 Da
  • ChemSpider ID8347112

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1H-pyrrolo[3,2-d]pyrimidin-4-ol, 2,5-dihydro-7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-1-pyrrolidinyl]methyl]-2-imino-
2-Amino-3,5-dihydro-7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-1-pyrrolidinyl]methyl]-4H-pyrrolo[3,2-d]pyrimidin-4-one
2-Amino-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-1-pyrrolidinyl]methyl}-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-Amino-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-1-pyrrolidinyl]methyl}-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one [ACD/IUPAC Name]
2-Amino-7-{[(3R,4R)-3-hydroxy-4-(hydroxyméthyl)-1-pyrrolidinyl]méthyl}-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
2-amino-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
4H-Pyrrolo[3,2-d]pyrimidin-4-one, 2-amino-1,5-dihydro-7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-1-pyrrolidinyl]methyl]- [ACD/Index Name]
548486-61-9 [RN]
2-amino-7-(((3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl)methyl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL475750/

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

Density: 1.8±0.1 g/cm3
Boiling Point: 568.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 297.7±32.9 °C
Index of Refraction: 1.834
Molar Refractivity: 67.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -3.15
ACD/LogD (pH 5.5): -4.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 87.7±7.0 dyne/cm
Molar Volume: 153.9±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) =  -4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-016  (Modified Grain method)
    Subcooled liquid VP: 1.12E-013 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: -4.44 (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 :   5.39E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.389E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.44  (KowWin est)
  Log Kaw used:  -22.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8806
   Biowin2 (Non-Linear Model)     :   0.5412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6715  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3213
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0214
 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):  1.49E-011 Pa (1.12E-013 mm Hg)
  Log Koa (Koawin est  ): 18.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+005 
       Octanol/air (Koa) model:  4.05E+005 
   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 = 222.0935 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   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    :  29.37
      Log Koc:  1.468 

 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: -4.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.815E+021  hours   (7.564E+019 days)
    Half-Life from Model Lake :  1.98E+022  hours   (8.252E+020 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       1.02e-010       0.946        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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