ChemSpider 2D Image | 7-({(3R,4S)-3,4-Dihydroxy-3-[(methylsulfanyl)methyl]-1-pyrrolidinyl}methyl)-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one | C13H18N4O3S

7-({(3R,4S)-3,4-Dihydroxy-3-[(methylsulfanyl)methyl]-1-pyrrolidinyl}methyl)-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one

  • Molecular FormulaC13H18N4O3S
  • Average mass310.372 Da
  • Monoisotopic mass310.109955 Da
  • ChemSpider ID9897637

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4H-Pyrrolo[3,2-d]pyrimidin-4-one, 7-[[(3R,4S)-3,4-dihydroxy-3-[(methylthio)methyl]-1-pyrrolidinyl]methyl]-1,5-dihydro- [ACD/Index Name]
7-({(3R,4S)-3,4-Dihydroxy-3-[(methylsulfanyl)methyl]-1-pyrrolidinyl}methyl)-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
7-({(3R,4S)-3,4-Dihydroxy-3-[(methylsulfanyl)methyl]-1-pyrrolidinyl}methyl)-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one [ACD/IUPAC Name]
7-({(3R,4S)-3,4-Dihydroxy-3-[(méthylsulfanyl)méthyl]-1-pyrrolidinyl}méthyl)-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
5'-deoxy-4'-hydroxy-5'-methylthio-DADMe-ImmH
7-({(3R,4S)-3,4-dihydroxy-3-[(methylsulfanyl)methyl]pyrrolidin-1-yl}methyl)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
CHEMBL512051
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL512051/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 581.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 305.7±32.9 °C
Index of Refraction: 1.754
Molar Refractivity: 78.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.59
ACD/LogD (pH 5.5): -2.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.19
Polar Surface Area: 126 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 71.7±7.0 dyne/cm
Molar Volume: 192.2±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) =  -3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-016  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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: -3.99 (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 :   5.59E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.568E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.99  (KowWin est)
  Log Kaw used:  -20.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5232
   Biowin2 (Non-Linear Model)     :   0.0424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2308  (months      )
   Biowin4 (Primary Survey Model) :   3.1312  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1358
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5252
 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):  1.52E-011 Pa (1.14E-013 mm Hg)
  Log Koa (Koawin est  ): 16.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+005 
       Octanol/air (Koa) model:  1.1E+004 
   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 = 271.2727 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.389 Min
   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    :  67.99
      Log Koc:  1.832 

 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: -3.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.845E+019  hours   (7.688E+017 days)
    Half-Life from Model Lake : 2.013E+020  hours   (8.387E+018 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       8.67e-009       0.801        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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