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Inherent Properties, Identifiers and References
ChemSpider ID: 13118
Empirical Formula: C9H12N2O5
Molecular Weight: 228.202
Nominal Mass: 228 Da
Average Mass: 228.202 Da
Monoisotopic Mass: 228.074621 Da
Quick Links: Permalink Similar Isomers
Systematic Name: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyr​imidine-2,4-dione
SMILES: O=C/1NC(=O)N(\C=C\1)[C@@H]2O[C@@H]([C@@H](O)C2)CO
InChI: InChI=1/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1​-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
InChIKey: MXHRCPNRJAMMIM-SHYZEUOFBK
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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1-(2-Deox​y-b-D-ery​thro-pent​ofuranosy​l)uracil

1-(2-deox​y-beta-D-​erythro-p​entofuran​osyl)-2,4​(1H,3H)-P​yrimidine​dione

1-(2-Deox​y-beta-D-​erythro-p​entofuran​osyl)pyri​midin-2,4​(1H,3H)-d​ion

1-(2-deox​y-beta-D-​erythro-p​entofuran​osyl)urac​il

1-(2-deox​y-beta-D-​ribofuran​osyl)-2,4​(1H,3H)-P​yrimidine​dione

2,4(1H,3H​)-Pyrimid​inedione,​ 1-(2-deo​xy-.beta.​-D-ribofu​ranosyl)-

2,4(1H,3H​)-Pyrimid​inedione,​ 1-(2-deo​xy-beta-D​-erythro-​pentofura​nosyl)-

213-455-7 [EINECS/ELINCS]

951-78-0 [RN]

Uridine, ​2'-deoxy-

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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) Predicted Properties
LogP: ACD/LogP: -1.70
XLogP: -1.50
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -1.7 ACD/LogD (pH 7.4): -1.74
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 2.82 ACD/KOC (pH 7.4): 2.58
#H bond acceptors: 7 #H bond donors: 3
#Freely Rotating Bonds: 4 Polar Surface Area: 68.31 Å2
Index of Refraction: 1.603 Molar Refractivity: 51.14 cm3
Molar Volume: 148.8 cm3 Polarizability: 20.27 10-24cm3
Surface Tension: 71.1 dyne/cm Density: 1.533 g/cm3
Flash Point: °C Enthalpy of Vaporization: kJ/mol
Boiling Point: °C at 760 mmHg Vapour Pressure: mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.19
    Log Kow (Exper. database match) =  -1.51
       Exper. Ref:  Balzarini,J et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-013  (Modified Grain method)
    MP  (exp database):  163 deg C
    Subcooled liquid VP: 1.45E-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):  2.968e+004
       log Kow used: -1.51 (expkow database)
       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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.595E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.51  (exp database)
  Log Kaw used:  -15.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6090
   Biowin2 (Non-Linear Model)     :   0.1938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0061  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7677  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4758
   Biowin6 (MITI Non-Linear Model):   0.1387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7216
 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):  1.93E-009 Pa (1.45E-011 mm Hg)
  Log Koa (Koawin est  ): 13.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+003 
       Octanol/air (Koa) model:  24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.2005 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.828 Hrs
   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    :  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: -1.51 (expkow database)

 Volatilization from Water:
    Henry LC:  7.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.146E+014  hours   (4.774E+012 days)
    Half-Life from Model Lake :  1.25E+015  hours   (5.208E+013 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       3.36e-006       3.57         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 0, 1, 0, 0, 0, 6, 0, 0, 2, 4, 2, 2, 5, 0, 6, 2, 0, 0, 0, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
MetalloenzymesACE, angiotensin-converting enzyme;1o860.00
Other EnzymesAChE, acetylcholinesterase;1eve0.00
MetalloenzymesADA, adenosine deaminase;1stw0.00
Other EnzymesAmpC, AmpC beta-lactamase;1xgj0.00
Nuclear Hormone ReceptorsAR, androgen receptor;1xq20.00
KinasesCDK2, cyclindependent kinase 2;1ckp0.00
MetalloenzymesCOMT, catechol O-methyltransferase;1h1d0.00
Other Enzymescyclooxygenase-21cx20.00
Folate EnzymesDHFR, dihydrofolate reductase;3dfr0.00
KinasesEGFr, epidermal growth factor receptor;1m170.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.01
KinasesFGFr1, fibroblast growth factor receptor kinase;1agw0.00
Serine ProteasesFXa, factor Xa;1f0r0.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase;1c2t0.00
Other EnzymesGPB, glycogen phosphorylase â;1a8i0.00
Other EnzymesHIVPR, HIV protease;1hpx0.01
Other EnzymesHIVRT, HIV reverse transcriptase;1rt10.00
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase;1hw80.01
KinasesHSP90, human heat shock protein 90;1uy60.01
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor;2aa20.01
Other EnzymesNA, neuraminidase;1a4g0.00
KinasesP38 MAP, P38 mitogen activated protein;1kv20.00
Other EnzymesPARP, poly(ADP-ribose) polymerase;1efy0.01
MetalloenzymesPDE5, phosphodiesterase 5;1xp00.01
KinasesPDGFrb, platelet derived growth factor receptor kinase;0.00
Other EnzymesPNP, purine nucleoside phosphorylase;1b8o0.00
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor ç;1fm90.03
Nuclear Hormone ReceptorsPR, progesterone receptor;1sr70.00
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R;1mvc0.00
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase;1a7a0.01
KinasesSRC, tyrosine kinase SRC;2src0.01
Serine ProteasesThrombin1ba80.00
KinasesTK, thymidine kinase;1kim0.75
KinasesVEGFr2, vascular endothelial growth factor receptor;1vr20.00