ChemSpider 2D Image | 1-O-[Hydroxy(phosphonooxy)phosphoryl]-5-O-phosphonopentofuranose | C5H13O14P3

1-O-[Hydroxy(phosphonooxy)phosphoryl]-5-O-phosphonopentofuranose

  • Molecular FormulaC5H13O14P3
  • Average mass390.070 Da
  • Monoisotopic mass389.951813 Da
  • ChemSpider ID1012

More details:






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

1-O-[Hydroxy(phosphonooxy)phosphoryl]-5-O-phosphonopentofuranose [ACD/IUPAC Name]
1-O-[Hydroxy(phosphonooxy)phosphoryl]-5-O-phosphonopentofuranose [German] [ACD/IUPAC Name]
1-O-[Hydroxy(phosphonooxy)phosphoryl]-5-O-phosphonopentofuranose [French] [ACD/IUPAC Name]
231-417-8 [EINECS]
3,4-Dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl trihydrogen diphosphate
3,4-Dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyltrihydrogen-diphosphat
7540-64-9 [RN]
Pentofuranose, 1-O-[hydroxy(phosphonooxy)phosphinyl]-, 5-(dihydrogen phosphate) [ACD/Index Name]
Trihydrogène diphosphate de 3,4-dihydroxy-5-[(phosphonooxy)méthyl]tétrahydro-2-furanyle
({3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}oxy(hydroxy)phosphoryl)oxyphosphonic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C00119 [DBID]
NSC521040 [DBID]
  • Miscellaneous
    • Compound Source:

      5-aminoimidazole ribonucleotide biosynthesis I PlantCyc PRPP, PRPP, PRPP, PRPP
      5-aminoimidazole ribonucleotide biosynthesis II PlantCyc PRPP, PRPP, PRPP, PRPP
      adenine and adenosine salvage II PlantCyc PRPP, PRPP, PRPP, PRPP
      adenine salvage PlantCyc PRPP
      Aegilops tauschii PlantCyc PRPP
      Amaranthus hypochondriacus PlantCyc PRPP
      Amborella trichopoda PlantCyc PRPP
      Anacardium occidentale PlantCyc PRPP
      Ananas comosus PlantCyc PRPP
      Aquilegia coerulea PlantCyc PRPP
      Arabidopsis halleri PlantCyc PRPP
      Arabidopsis lyrata PlantCyc PRPP
      Arabidopsis thaliana col PlantCyc PRPP
      Asparagus officinalis PlantCyc PRPP
      Beta vulgaris subsp. vulgaris PlantCyc PRPP
      Boechera stricta PlantCyc PRPP
      Brachypodium distachyon PlantCyc PRPP
      Brassica napus PlantCyc PRPP
      Brassica oleracea var. capitata PlantCyc PRPP
      Brassica oleracea var. oleracea PlantCyc PRPP
      Brassica rapa FPsc PlantCyc PRPP
      Brassica rapa subsp. pekinensis PlantCyc PRPP
      Calotropis gigantea PlantCyc PRPP
      Camptotheca acuminata PlantCyc PRPP
      Cannabis sativa PlantCyc PRPP
      Capsella grandiflora PlantCyc PRPP
      Capsella rubella PlantCyc PRPP
      Capsicum annuum PlantCyc PRPP
      Carica papaya PlantCyc PRPP
      Catharanthus roseus PlantCyc PRPP
      Chenopodium quinoa PlantCyc PRPP
      Chlamydomonas reinhardtii PlantCyc PRPP
      Chromochloris zofingiensis PlantCyc PRPP
      Cicer arietinum PlantCyc PRPP
      Citrus clementina PlantCyc PRPP
      Citrus sinensis PlantCyc PRPP
      Coccomyxa subellipsoidea C-169 PlantCyc PRPP
      Corchorus capsularis PlantCyc PRPP
      Cucumis sativus PlantCyc PRPP
      Daucus carota subsp. sativus PlantCyc PRPP
      Dianthus caryophyllus PlantCyc PRPP
      Dioscorea rotundata PlantCyc PRPP
      Eucalyptus grandis PlantCyc PRPP
      Eutrema salsugineum PlantCyc PRPP
      Fragaria vesca subsp. vesca PlantCyc PRPP
      Glycine max PlantCyc PRPP
      Gossypium raimondii PlantCyc PRPP
      guanine and guanosine salvage II PlantCyc PRPP, PRPP, PRPP, PRPP
      Helianthus annuus PlantCyc PRPP
      Hordeum vulgare subsp. vulgare PlantCyc PRPP
      Humulus lupulus var. lupulus PlantCyc PRPP
      Kalanchoe fedtschenkoi PlantCyc PRPP
      Kalanchoe laxiflora PlantCyc PRPP
      Leersia perrieri PlantCyc PRPP
      L-histidine biosynthesis PlantCyc PRPP, PRPP, PRPP, PRPP
      Linum usitatissimum PlantCyc PRPP, PRPP
      Lotus japonicus PlantCyc PRPP
      L-tryptophan biosynthesis PlantCyc PRPP, PRPP, PRPP, PRPP
      Malus domestica PlantCyc PRPP
      Manihot esculenta PlantCyc PRPP
      Marchantia polymorpha PlantCyc PRPP
      Medicago truncatula PlantCyc PRPP
      Micromonas commoda RCC299 PlantCyc PRPP
      Micromonas pusilla CCMP1545 PlantCyc PRPP
      Mimulus guttatus PlantCyc PRPP
      Miscanthus sinensis PlantCyc PRPP
      Musa acuminata PlantCyc PRPP
      NAD biosynthesis from 2-amino-3-carboxymuconate semialdehyde PlantCyc PRPP
      NAD biosynthesis I (from aspartate) PlantCyc PRPP, PRPP, PRPP, PRPP
      NAD biosynthesis III PlantCyc PRPP, PRPP
      Nicotiana tabacum PlantCyc PRPP
      nicotine biosynthesis PlantCyc PRPP, PRPP, PRPP, PRPP
      Olea europaea var. sylvestris PlantCyc PRPP
      Oropetium thomaeum PlantCyc PRPP
      Oryza brachyantha PlantCyc PRPP
      Oryza glaberrima PlantCyc PRPP
      Oryza punctata PlantCyc PRPP
      Oryza rufipogon PlantCyc PRPP
      Oryza sativa Japonica Group PlantCyc PRPP
      Ostreococcus lucimarinus PlantCyc PRPP
      Panicum hallii PlantCyc PRPP
      Panicum virgatum PlantCyc PRPP
      Petunia axillaris PlantCyc PRPP
      Phaseolus vulgaris PlantCyc PRPP
      Physcomitrella patens PlantCyc PRPP
      Populus trichocarpa PlantCyc PRPP
      PRPP biosynthesis I PlantCyc PRPP, PRPP, PRPP, PRPP
      Prunus persica PlantCyc PRPP
      pyridine nucleotide cycling (plants) PlantCyc PRPP, PRPP, PRPP
      pyrimidine nucleobases salvage I PlantCyc PRPP, PRPP, PRPP, PRPP
      pyrimidine salvage pathway PlantCyc PRPP, PRPP, PRPP
      Ricinus communis PlantCyc PRPP
      Rosa chinensis PlantCyc PRPP
      Rosa multiflora PlantCyc PRPP
      Salvia miltiorrhiza PlantCyc PRPP
      Selaginella moellendorffii PlantCyc PRPP
      Setaria italica PlantCyc PRPP
      Setaria viridis PlantCyc PRPP
      Solanum lycopersicum PlantCyc PRPP
      Solanum melongena PlantCyc PRPP
      Solanum pennellii PlantCyc PRPP
      Solanum tuberosum PlantCyc PRPP
      Sorghum bicolor PlantCyc PRPP
      Sphagnum fallax PlantCyc PRPP
      Spinacia oleracea PlantCyc PRPP
      Spirodela polyrhiza PlantCyc PRPP
      superpathway of nicotine biosynthesis PlantCyc PRPP, PRPP, PRPP, PRPP
      Thellungiella parvula PlantCyc PRPP
      Theobroma cacao PlantCyc PRPP
      Trifolium pratense PlantCyc PRPP
      Triticum aestivum PlantCyc PRPP
      Triticum urartu PlantCyc PRPP
      UMP biosynthesis I PlantCyc PRPP, PRPP, PRPP, PRPP
      UMP biosynthesis II PlantCyc PRPP
      UMP biosynthesis III PlantCyc PRPP
      Vitis vinifera PlantCyc PRPP
      Volvox carteri PlantCyc PRPP
      xanthine and xanthosine salvage PlantCyc PRPP, PRPP
      Zea mays subsp. mays PlantCyc PRPP
      Zostera marina PlantCyc PRPP
    • Bio Activity:

      1-(5-phospho-beta-D-ribosyl)-ATP + diphosphate <- ATP + 5-phospho-alpha-D-ribose 1-diphosphate + H+ PlantCyc PRPP
      5-phospho-alpha-D-ribose 1-diphosphate + adenine -> AMP + diphosphate PlantCyc PRPP
      5-phospho-alpha-D-ribose 1-diphosphate + L-glutamine + H2O -> 5-phospho-beta-D-ribosylamine + L-glutamate + diphosphate PlantCyc PRPP, PRPP, PRPP, PRPP
      5-phospho-alpha-D-ribose 1-diphosphate + orotate -> orotidine 5'-phosphate + diphosphate PlantCyc PRPP, PRPP, PRPP, PRPP
      5-phospho-alpha-D-ribose 1-diphosphate + quinolinate + 2 H+ -> beta-nicotinate D-ribonucleotide + CO2 + diphosphate PlantCyc PRPP, PRPP, PRPP, PRPP
      5-phospho-alpha-D-ribose 1-diphosphate + uracil -> UMP + diphosphate PlantCyc PRPP, PRPP, PRPP, PRPP
      adenine + 5-phospho-alpha-D-ribose 1-diphosphate -> AMP + diphosphate PlantCyc PRPP, PRPP, PRPP, PRPP
      AMP + diphosphate <- 5-phospho-alpha-D-ribose 1-diphosphate + adenine PlantCyc PRPP
      anthranilate + 5-phospho-alpha-D-ribose 1-diphosphate -> N-(5-phosphoribosyl)-anthranilate + diphosphate PlantCyc PRPP, PRPP, PRPP, PRPP
      ATP + 5-phospho-alpha-D-ribose 1-diphosphate + H+ -> 1-(5-phospho-beta-D-ribosyl)-ATP + diphosphate PlantCyc PRPP, PRPP, PRPP, PRPP
      beta-nicotinamide D-ribonucleotide + diphosphate <- nicotinamide + 5-phospho-alpha-D-ribose 1-diphosphate + H+ PlantCyc PRPP
      beta-nicotinate D-ribonucleotide + CO2 + diphosphate <- 5-phospho-alpha-D-ribose 1-diphosphate + quinolinate + 2 H+ PlantCyc PRPP
      D-ribose 5-phosphate + ATP -> 5-phospho-alpha-D-ribose 1-diphosphate + AMP + H+ PlantCyc PRPP, PRPP, PRPP, PRPP
      GMP + diphosphate <- guanine + 5-phospho-alpha-D-ribose 1-diphosphate PlantCyc PRPP
      guanine + 5-phospho-alpha-D-ribose 1-diphosphate -> GMP + diphosphate PlantCyc PRPP, PRPP, PRPP, PRPP
      hypoxanthine + 5-phospho-alpha-D-ribose 1-diphosphate -> IMP + diphosphate PlantCyc PRPP
      L-glutamate + 5-phospho-beta-D-ribosylamine + L-glutamate + diphosphate + diphosphate <- L-glutamine + 5-phospho-alpha-D-ribose 1-diphosphate + 5-phospho-alpha-D-ribose 1-diphosphate + L-glutamine + H2O + H2O PlantCyc PRPP
      N-(5-phosphoribosyl)-anthranilate + diphosphate <- anthranilate + 5-phospho-alpha-D-ribose 1-diphosphate PlantCyc PRPP
      nicotinamide + 5-phospho-alpha-D-ribose 1-diphosphate + H+ -> beta-nicotinamide D-ribonucleotide + diphosphate PlantCyc PRPP
      nicotinate + 5-phospho-alpha-D-ribose 1-diphosphate + ATP + H2O -> beta-nicotinate D-ribonucleotide + ADP + diphosphate + phosphate PlantCyc PRPP, PRPP, PRPP
      orotidine 5'-phosphate + diphosphate <- 5-phospho-alpha-D-ribose 1-diphosphate + orotate PlantCyc PRPP
      UMP + diphosphate <- 5-phospho-alpha-D-ribose 1-diphosphate + uracil PlantCyc PRPP
      xanthine + 5-phospho-alpha-D-ribose 1-diphosphate -> XMP + diphosphate PlantCyc PRPP, PRPP

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

Density: 2.2±0.1 g/cm3
Boiling Point: 804.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.2±6.0 kJ/mol
Flash Point: 440.3±37.1 °C
Index of Refraction: 1.590
Molar Refractivity: 61.0±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -3.67
ACD/LogD (pH 5.5): -10.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 259 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 127.5±5.0 dyne/cm
Molar Volume: 180.6±5.0 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) =  -4.60

 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: -4.60 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-037  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.60  (KowWin est)
  Log Kaw used:  -35.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5319
   Biowin2 (Non-Linear Model)     :   0.0236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5341  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0254
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0282
 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  ): 30.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.03E+018 
   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 = 240.1104 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.214E+004
      Log Koc:  4.084 

 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: -4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-037 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.866E+033  hours   (3.278E+032 days)
    Half-Life from Model Lake : 8.581E+034  hours   (3.576E+033 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       2.04e-026       1.07         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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