ChemSpider 2D Image | 7-Aminomethyl-7-deazaguanine | C7H9N5O

7-Aminomethyl-7-deazaguanine

  • Molecular FormulaC7H9N5O
  • Average mass179.179 Da
  • Monoisotopic mass179.080704 Da
  • ChemSpider ID166

More details:

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

2-Amino-5-(aminomethyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-Amino-5-(aminomethyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one [ACD/IUPAC Name]
2-Amino-5-(aminométhyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Pyrrolo[2,3-d]pyrimidin-4-one, 2-amino-5-(aminomethyl)-3,7-dihydro- [ACD/Index Name]
7-Aminomethyl-7-deazaguanine
2-Amino-5-({[(1s,4s,5r)-4,5-Dihydroxycyclopent-2-En-1-Yl]amino}methyl)-3,7-Dihydro-4h-Pyrrolo[2,3-D]pyrimidin-4-One
2-amino-5-(aminomethyl)-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
2-amino-5-(aminomethyl)-3H,4H-pyrrolo[2,3-d]pyrimidin-4-one
2-amino-5-(aminomethyl)-3H,7H-pyrrolo[2,3-d]pyrimidin-4-one
2-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

521890 [Beilstein] [DBID]
PH7 [DBID]
  • Miscellaneous

    • Chemical Class:

      A pyrrolopyrimidine that is 7-deazaguanine bearing an aminomethyl substituent at the 7 position. ChEBI CHEBI:45126

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.906
Molar Refractivity: 43.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -2.00
ACD/LogD (pH 5.5): -4.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 109 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 99.5±7.0 dyne/cm
Molar Volume: 93.2±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) =  -2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-009  (Modified Grain method)
    Subcooled liquid VP: 1.4E-007 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: -2.23 (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
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.786E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.23  (KowWin est)
  Log Kaw used:  -18.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5823
   Biowin2 (Non-Linear Model)     :   0.4176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0072
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6328
 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):  1.87E-005 Pa (1.4E-007 mm Hg)
  Log Koa (Koawin est  ): 16.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  4.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.853 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.6862 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  603.9
      Log Koc:  2.781 

 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: -2.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.09E+017  hours   (4.542E+015 days)
    Half-Life from Model Lake : 1.189E+018  hours   (4.955E+016 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       9.43e-013       1.02         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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