ChemSpider 2D Image | 2-Amino-5-formylamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one | C10H16N5O9P


  • Molecular FormulaC10H16N5O9P
  • Average mass381.236 Da
  • Monoisotopic mass381.068573 Da
  • ChemSpider ID4574141
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate
2-Amino-5-formylamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one [Wiki]
N-(2-Amino-5-formamido-6-oxo-1,6-dihydro-4-pyrimidinyl)-5-O-phosphono-β-D-ribofuranosylamin [German] [ACD/IUPAC Name]
N-(2-Amino-5-formamido-6-oxo-1,6-dihydro-4-pyrimidinyl)-5-O-phosphono-β-D-ribofuranosylamine [ACD/IUPAC Name]
N-(2-Amino-5-formamido-6-oxo-1,6-dihydro-4-pyrimidinyl)-5-O-phosphono-β-D-ribofuranosylamine [French] [ACD/IUPAC Name]
β-D-Ribofuranosylamine, N-[2-amino-5-(formylamino)-1,6-dihydro-6-oxo-4-pyrimidinyl]-, 5-(dihydrogen phosphate) [ACD/Index Name]
1-deoxy-1-[(2-amino-5-formamido-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-β-D-ribofuranose 5-(dihydrogen phosphate)
1-deoxy-1-[(2-amino-5-formamido-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-β-D-ribofuranose 5-(dihydrogen phosphate); N-[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]-5-O-phosphono-β-D-ribofuranosylamine
2-amino-5-formylamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-monophosphate
2-amino-5-formylamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-phosphate

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

C15563 [DBID]
CHEBI:11515 [DBID]
  • Miscellaneous
    • Chemical Class:

      The 5-<element>N</element>-formyl derivative of 2,5-diamino-6-ribosylamino-4(3<element>H</element>)-pyrimidinone 5'-phosphate. ChEBI CHEBI:11515

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

Density: 2.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.832
Molar Refractivity: 73.3±0.5 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -2.69
ACD/LogD (pH 5.5): -7.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 235 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 134.5±7.0 dyne/cm
Molar Volume: 166.6±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) =  -4.51

 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: -4.51 (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 :   3.68E-034  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.033E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.51  (KowWin est)
  Log Kaw used:  -31.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9001
   Biowin2 (Non-Linear Model)     :   0.5504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6382  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7956  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1608
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6376
 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  ): 27.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  5.05E+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 = 296.1703 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.002 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    :  7.7E+004
      Log Koc:  4.886 

 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: -4.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.106E+030  hours   (1.294E+029 days)
    Half-Life from Model Lake : 3.389E+031  hours   (1.412E+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       5.1e-023        0.862        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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