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Search term: XCCTYIAWTASOJW-XVFCMESIBB
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Inherent Properties, Identifiers and References
ChemSpider ID: 5809
Empirical Formula: C9H14N2O12P2
Molecular Weight: 404.1612
Nominal Mass: 404 Da
Average Mass: 404.1612 Da
Monoisotopic Mass: 404.002196 Da
Systematic Name: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahyd​rofuran-2-yl]methyl phosphono hydrogen phosphate
SMILES: O=P(O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N\1C(=O)NC(=O)/C=C/1)[C@H](O)[C​@@H]2O
InChI: InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-​21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,1​2,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKey: XCCTYIAWTASOJW-XVFCMESIBB
Std. InChI: InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3​-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,​12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Std. InChIKey: XCCTYIAWTASOJW-XVFCMESISA-N
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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-{5-O-[H​ydroxy(ph​osphonoox​y)phospho​ryl]-beta​-D-ribofu​ranosyl}p​yrimidin-​2,4(1H,3H​)-dion

200-409-6 [EINECS/ELINCS]

58-98-0 [RN]

uridine, ​5'-(trihy​drogen di​phosphate)

Uridine-5​-pyrophos​phoric Ac​id

Uridine 5​'-diphosp​hic acid

Uridine 5​'-pyropho​sphorate

2,4(1H,3H​)-pyrimid​inedione,​ 1-[5-O-[​hydroxy(p​hosphonoo​xy)phosph​inyl]-bet​a-D-ribof​uranosyl]-

5'-UDP

64707 [Beilstein]

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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...) ACD/Labs Predicted Properties
ACD/LogP: -4.27 # of Rule of 5 Violations: 2
ACD/LogD (pH 5.5): -8.78 ACD/LogD (pH 7.4): -9.31
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1 ACD/KOC (pH 7.4): 1
#H bond acceptors: 14 #H bond donors: 6
#Freely Rotating Bonds: 8 Polar Surface Area: 168.22 Å2
Index of Refraction: 1.643 Molar Refractivity: 73.03 cm3
Molar Volume: 201.8 cm3 Polarizability: 28.95 10-24cm3
Surface Tension: 117.5 dyne/cm Density: 2.002 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) =  -3.12

 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):  6.553e+004
       log Kow used: -3.12 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-034  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.672E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.12  (KowWin est)
  Log Kaw used:  -32.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5252
   Biowin2 (Non-Linear Model)     :   0.0194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6173  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5138  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0549
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8811
 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  ): 28.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.98E+016 
   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 =  95.8205 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.340 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    :  9.639E+004
      Log Koc:  4.984 

 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: -3.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.118E+030  hours   (2.132E+029 days)
    Half-Life from Model Lake : 5.583E+031  hours   (2.326E+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       3.19e-023       2.63         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 0, 1, 0, 0, 0, 14, 0, 0, 5, 10, 0, 2, 6, 0, 6, 2, 0, 2, 0, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
Other EnzymesGPB, glycogen phosphorylase1a8i0.15
KinasesTK, thymidine kinase1kim0.06
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.04
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.03
KinasesSRC, tyrosine kinase SRC2src0.01
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.01
Other EnzymesHIVPR, HIV protease1hpx0.01
KinasesHSP90, human heat shock protein 901uy60.01
MetalloenzymesPDE5, phosphodiesterase 51xp00.01
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.01
MetalloenzymesADA, adenosine deaminase1stw0.01
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.01
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.00
Nuclear Hormone ReceptorsPR, progesterone receptor1sr70.00
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.00
MetalloenzymesACE, angiotensin-converting enzyme1o860.00
Other EnzymesCOX-1, cyclooxygenase-11p4g0.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.00
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.00
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.00
Other EnzymesNA, neuraminidase1a4g0.00
KinasesEGFr, epidermal growth factor receptor1m170.00
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.00
KinasesPDGFrb, platelet derived growth factor receptor kinaseN/A0.00
MetalloenzymesCOMT, catechol O-methyltransferase1h1d0.00
Serine ProteasesFXa, factor Xa1f0r0.00
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.00
KinasesCDK2, cyclindependent kinase 21ckp0.00
Other EnzymesCOX-2, cyclooxygenase-21cx20.00
Other EnzymesAChE, acetylcholinesterase1eve0.00
KinasesP38 MAP, P38 mitogen activated protein1kv20.00
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.00
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.00
Serine ProteasesThrombin1ba80.00