ChemSpider 2D Image | pseudouridine | C9H12N2O6

pseudouridine

  • Molecular FormulaC9H12N2O6
  • Average mass244.201 Da
  • Monoisotopic mass244.069534 Da
  • ChemSpider ID14319
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1S)-1,4-Anhydro-1-(2,4-dihydroxy-5-pyrimidinyl)-D-ribitol [German] [ACD/IUPAC Name]
(1S)-1,4-Anhydro-1-(2,4-dihydroxy-5-pyrimidinyl)-D-ribitol [ACD/IUPAC Name]
(1S)-1,4-Anhydro-1-(2,4-dihydroxy-5-pyrimidinyl)-D-ribitol [French] [ACD/IUPAC Name]
(1S)-1,4-Anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-D-ribitol [ACD/IUPAC Name]
(1S)-1,4-Anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-D-ribitol [German] [ACD/IUPAC Name]
(1S)-1,4-Anhydro-1-(2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)-D-ribitol [French] [ACD/IUPAC Name]
1445-07-4 [RN]
2,4(1H,3H)-Pyrimidinedione, 5-β-D-ribofuranosyl-
2,4(1H,3H)-Pyrimidinedione, 5-β-D-ribofuranosyl-
5-(b-D-Ribofuranosyl)uracil
More...

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

CHEBI:17802 [DBID]
C02067 [DBID]
NSC 162405 [DBID]
  • Miscellaneous
    • Chemical Class:

      A <element>C</element>-glycosyl pyrimidine that consists of uracil having a <stereo>beta</stereo>-<stereo>D</stereo>-ribofuranosyl residue attached at position 5. The <element>C</element>-glycosyl iso mer of the nucleoside uridine. ChEBI CHEBI:17802
      A C-glycosyl pyrimidine that consists of uracil having a beta-D-ribofuranosyl residue attached at position 5. The C-glycosyl iso; mer of the nucleoside uridine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17802
      A C-glycosyl pyrimidine that consists of uracil having a beta-D-ribofuranosyl residue attached at position 5. The C-glycosyl isomer of the nucleoside uridine. ChEBI CHEBI:17802
    • Compound Source:

      Aegilops tauschii PlantCyc CPD-497
      Amaranthus hypochondriacus PlantCyc CPD-497
      Amborella trichopoda PlantCyc CPD-497
      Anacardium occidentale PlantCyc CPD-497
      Ananas comosus PlantCyc CPD-497
      Aquilegia coerulea PlantCyc CPD-497
      Arabidopsis halleri PlantCyc CPD-497
      Arabidopsis lyrata PlantCyc CPD-497
      Arabidopsis thaliana col PlantCyc CPD-497
      Asparagus officinalis PlantCyc CPD-497
      Beta vulgaris subsp. vulgaris PlantCyc CPD-497
      Boechera stricta PlantCyc CPD-497
      Brachypodium distachyon PlantCyc CPD-497
      Brassica napus PlantCyc CPD-497
      Brassica oleracea var. capitata PlantCyc CPD-497
      Brassica oleracea var. oleracea PlantCyc CPD-497
      Brassica rapa FPsc PlantCyc CPD-497
      Brassica rapa subsp. pekinensis PlantCyc CPD-497
      Calotropis gigantea PlantCyc CPD-497
      Camptotheca acuminata PlantCyc CPD-497
      Cannabis sativa PlantCyc CPD-497
      Capsella grandiflora PlantCyc CPD-497
      Capsella rubella PlantCyc CPD-497
      Capsicum annuum PlantCyc CPD-497
      Carica papaya PlantCyc CPD-497
      Catharanthus roseus PlantCyc CPD-497
      Chenopodium quinoa PlantCyc CPD-497
      Chlamydomonas reinhardtii PlantCyc CPD-497
      Chromochloris zofingiensis PlantCyc CPD-497
      Cicer arietinum PlantCyc CPD-497
      Citrus clementina PlantCyc CPD-497
      Citrus sinensis PlantCyc CPD-497
      Coccomyxa subellipsoidea C-169 PlantCyc CPD-497
      Corchorus capsularis PlantCyc CPD-497
      Cucumis sativus PlantCyc CPD-497
      Daucus carota subsp. sativus PlantCyc CPD-497
      Dianthus caryophyllus PlantCyc CPD-497
      Dioscorea rotundata PlantCyc CPD-497
      Eucalyptus grandis PlantCyc CPD-497
      Eutrema salsugineum PlantCyc CPD-497
      Fragaria vesca subsp. vesca PlantCyc CPD-497
      Glycine max PlantCyc CPD-497
      Gossypium raimondii PlantCyc CPD-497
      Helianthus annuus PlantCyc CPD-497
      Hordeum vulgare subsp. vulgare PlantCyc CPD-497
      Humulus lupulus var. lupulus PlantCyc CPD-497
      Kalanchoe fedtschenkoi PlantCyc CPD-497
      Kalanchoe laxiflora PlantCyc CPD-497
      Leersia perrieri PlantCyc CPD-497
      Linum usitatissimum PlantCyc CPD-497
      Lotus japonicus PlantCyc CPD-497
      Malus domestica PlantCyc CPD-497
      Manihot esculenta PlantCyc CPD-497
      Marchantia polymorpha PlantCyc CPD-497
      Medicago truncatula PlantCyc CPD-497
      Micromonas commoda RCC299 PlantCyc CPD-497
      Micromonas pusilla CCMP1545 PlantCyc CPD-497
      Mimulus guttatus PlantCyc CPD-497
      Miscanthus sinensis PlantCyc CPD-497
      Musa acuminata PlantCyc CPD-497
      Nicotiana tabacum PlantCyc CPD-497
      Olea europaea var. sylvestris PlantCyc CPD-497
      Oropetium thomaeum PlantCyc CPD-497
      Oryza brachyantha PlantCyc CPD-497
      Oryza glaberrima PlantCyc CPD-497
      Oryza punctata PlantCyc CPD-497
      Oryza rufipogon PlantCyc CPD-497
      Oryza sativa Japonica Group PlantCyc CPD-497
      Ostreococcus lucimarinus PlantCyc CPD-497
      Panicum hallii PlantCyc CPD-497
      Panicum virgatum PlantCyc CPD-497
      Petunia axillaris PlantCyc CPD-497
      Phaseolus vulgaris PlantCyc CPD-497
      Physcomitrella patens PlantCyc CPD-497
      Populus trichocarpa PlantCyc CPD-497
      Prunus persica PlantCyc CPD-497
      pseudouridine degradation PlantCyc CPD-497
      Ricinus communis PlantCyc CPD-497
      Rosa chinensis PlantCyc CPD-497
      Rosa multiflora PlantCyc CPD-497
      Salvia miltiorrhiza PlantCyc CPD-497
      Selaginella moellendorffii PlantCyc CPD-497
      Setaria italica PlantCyc CPD-497
      Setaria viridis PlantCyc CPD-497
      Solanum lycopersicum PlantCyc CPD-497
      Solanum melongena PlantCyc CPD-497
      Solanum pennellii PlantCyc CPD-497
      Solanum tuberosum PlantCyc CPD-497
      Sorghum bicolor PlantCyc CPD-497
      Sphagnum fallax PlantCyc CPD-497
      Spinacia oleracea PlantCyc CPD-497
      Spirodela polyrhiza PlantCyc CPD-497
      Thellungiella parvula PlantCyc CPD-497
      Theobroma cacao PlantCyc CPD-497
      Trifolium pratense PlantCyc CPD-497
      Triticum aestivum PlantCyc CPD-497
      Triticum urartu PlantCyc CPD-497
      Vitis vinifera PlantCyc CPD-497
      Volvox carteri PlantCyc CPD-497
      Zea mays subsp. mays PlantCyc CPD-497
      Zostera marina PlantCyc CPD-497
    • Bio Activity:

      pseudouridine + ATP -> pseudouridine 5'-phosphate + ADP + H+ PlantCyc CPD-497

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

Density: 1.7±0.1 g/cm3
Boiling Point: 598.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 315.7±32.9 °C
Index of Refraction: 1.697
Molar Refractivity: 53.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -3.77
ACD/LogD (pH 5.5): -5.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 136 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 108.3±3.0 dyne/cm
Molar Volume: 139.8±3.0 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) =  -2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-015  (Modified Grain method)
    Subcooled liquid VP: 2.7E-013 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):  4.055e+005
       log Kow used: -2.94 (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:
       Imides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.94  (KowWin est)
  Log Kaw used:  -18.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7601
   Biowin2 (Non-Linear Model)     :   0.3693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1307  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8740  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5759
   Biowin6 (MITI Non-Linear Model):   0.1573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0874
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.6E-011 Pa (2.7E-013 mm Hg)
  Log Koa (Koawin est  ): 15.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E+004 
       Octanol/air (Koa) model:  682 
   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 =  58.6129 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.190 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  10
      Log Koc:  1.000 

 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: -2.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.059E+016  hours   (3.775E+015 days)
    Half-Life from Model Lake : 9.882E+017  hours   (4.118E+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       1.24e-006       3.71         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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