ChemSpider 2D Image | 2,5-Diamino-6-hydroxy-4-(5-phosphoribosylamino)pyrimidine | C9H16N5O8P

2,5-Diamino-6-hydroxy-4-(5-phosphoribosylamino)pyrimidine

  • Molecular FormulaC9H16N5O8P
  • Average mass353.226 Da
  • Monoisotopic mass353.073639 Da
  • ChemSpider ID388579
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

2,5-Diamino-6-hydroxy-4-(5-phosphoribosylamino)pyrimidine [Wiki]
N-(2,5-Diamino-6-oxo-1,6-dihydro-4-pyrimidinyl)-5-O-phosphono-β-D-ribofuranosylamin [German] [ACD/IUPAC Name]
N-(2,5-Diamino-6-oxo-1,6-dihydro-4-pyrimidinyl)-5-O-phosphono-β-D-ribofuranosylamine [ACD/IUPAC Name]
N-(2,5-Diamino-6-oxo-1,6-dihydro-4-pyrimidinyl)-5-O-phosphono-β-D-ribofuranosylamine [French] [ACD/IUPAC Name]
β-D-Ribofuranosylamine, N-(2,5-diamino-1,6-dihydro-6-oxo-4-pyrimidinyl)-, 5-(dihydrogen phosphate) [ACD/Index Name]
{[(2R,3S,4R,5R)-5-[(2,5-diamino-6-hydroxypyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
{[(2R,3S,4R,5R)-5-[(5-amino-6-hydroxy-2-imino-2,3-dihydropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
1-deoxy-1-[(2,5-diamino-6-hydroxypyrimidin-3-yl)amino]-β-D-ribofuranose 5-(dihydrogen phosphate)
2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine
2,5-diamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-phosphate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C01304 [DBID]
  • Miscellaneous
    • Chemical Class:

      5-<element>O</element>-Phosphono-<stereo>beta</stereo>-<stereo>D</stereo>-ribofuranose in which the hydroxy group at position 1 is substituted by the 6-amino group of 2,5,6-triaminopyrimidin-4(3<eleme nt>H</element>)-one. ChEBI CHEBI:29114, CHEBI:59546

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.882
Molar Refractivity: 66.7±0.5 cm3
#H bond acceptors: 13
#H bond donors: 10
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -2.68
ACD/LogD (pH 5.5): -6.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 232 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 152.2±7.0 dyne/cm
Molar Volume: 145.3±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) =  -5.07

 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: -5.07 (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 :   5.23E-035  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.574E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.07  (KowWin est)
  Log Kaw used:  -32.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8571
   Biowin2 (Non-Linear Model)     :   0.2727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7787  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1508
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3827
 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  ): 27.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  9.77E+014 
   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 = 311.6703 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.709 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 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    :  1.757E+004
      Log Koc:  4.245 

 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: -5.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-035 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.104E+031  hours   (8.767E+029 days)
    Half-Life from Model Lake : 2.295E+032  hours   (9.564E+030 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       1.22e-023       0.819        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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