ChemSpider 2D Image | (2R,5R)-5-(2-Amino-7-methyl-6-oxo-3,6,7,8-tetrahydro-9H-purin-9-yl)-2-(hydroxymethyl)-2,5-dihydro-3-furanyl dihydrogen phosphate | C11H16N5O7P

(2R,5R)-5-(2-Amino-7-methyl-6-oxo-3,6,7,8-tetrahydro-9H-purin-9-yl)-2-(hydroxymethyl)-2,5-dihydro-3-furanyl dihydrogen phosphate

  • Molecular FormulaC11H16N5O7P
  • Average mass361.248 Da
  • Monoisotopic mass361.078735 Da
  • ChemSpider ID2300067

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,5R)-5-(2-Amino-7-methyl-6-oxo-3,6,7,8-tetrahydro-9H-purin-9-yl)-2-(hydroxymethyl)-2,5-dihydro-3-furanyl dihydrogen phosphate [ACD/IUPAC Name]
(2R,5R)-5-(2-Amino-7-methyl-6-oxo-3,6,7,8-tetrahydro-9H-purin-9-yl)-2-(hydroxymethyl)-2,5-dihydro-3-furanyldihydrogenphosphat [German] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-9-[(2R,5R)-2,5-dihydro-5-(hydroxymethyl)-4-(phosphonooxy)-2-furanyl]-3,7,8,9-tetrahydro-7-methyl- [ACD/Index Name]
Dihydrogénophosphate de (2R,5R)-5-(2-amino-7-méthyl-6-oxo-3,6,7,8-tétrahydro-9H-purin-9-yl)-2-(hydroxyméthyl)-2,5-dihydro-3-furanyle [French] [ACD/IUPAC Name]
123497-14-3 [RN]
1H-Purinium, 2-amino-9-(2-deoxy-3-O-phosphono-β-D-erythro-pentofuranosyl)-6,9-dihydro-7-methyl-6-oxo-, hydroxide, inner salt
7-Methyl-dgmp

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

Density: 2.1±0.1 g/cm3
Boiling Point: 682.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.5±6.0 kJ/mol
Flash Point: 366.6±34.3 °C
Index of Refraction: 1.833
Molar Refractivity: 75.2±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -2.30
ACD/LogD (pH 5.5): -5.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 180 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 116.1±7.0 dyne/cm
Molar Volume: 170.9±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) =  -4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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: -4.71 (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
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.81E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.792E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.71  (KowWin est)
  Log Kaw used:  -26.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0236
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0425  (months      )
   Biowin4 (Primary Survey Model) :   2.8702  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2690
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6063
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 21.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.33E+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 = 448.3736 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.176 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 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    :  7.52E+004
      Log Koc:  4.876 

 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: -4.71 (estimated)

 Volatilization from Water:
    Henry LC:  8.81E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.263E+025  hours   (5.263E+023 days)
    Half-Life from Model Lake : 1.378E+026  hours   (5.741E+024 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-017       0.495        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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