PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | {[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]acetic acid (non-preferred name) | C20H25N5O10

{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]acetic acid (non-preferred name)

  • Molecular FormulaC20H25N5O10
  • Average mass495.440 Da
  • Monoisotopic mass495.160156 Da
  • ChemSpider ID401991
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(2S)-{[(2S,3S,4S)-2-Amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]acetic acid (non-prefe rred name) [ACD/IUPAC Name]
(2S)-{[(2S,3S,4S)-2-Amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]essigsäure (non-prefer red name) [German] [ACD/IUPAC Name]
{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]acetic acid (non-preferred name)
2,4(1H,3H)-Pyrimidinedione, 1-[5-[[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methyl-1-oxobutyl]amino]-5-deoxy-β-D-allofuranuronosyl]- [ACD/Index Name]
59456-70-1 [RN]
Acide (2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-méthylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytétrahydro-2-furanyl]acétique (non-pr eferred name) [French] [ACD/IUPAC Name]
(2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]acetic acid
(2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-β-D-allo-furanuronic acid
(2S)-2-[[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxy-2-pyridyl)-3-methyl-1-oxobutyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]acetic acid
(2S)-2-[[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxy-2-pyridyl)-3-methyl-butanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]acetic acid
More...

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

9Z22C3QQCJ [DBID]
AIDS008604 [DBID]
AIDS-008604 [DBID]
NSC601906 [DBID]
UNII:9Z22C3QQCJ [DBID]
UNII-9Z22C3QQCJ [DBID]
  • Miscellaneous
    • Chemical Class:

      A uridine-based nucleoside-peptide antibiotic which inhibits fungal chitin biosynthesis by inhibiting chitin synthase. ChEBI CHEBI:623918

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.679
Molar Refractivity: 113.5±0.3 cm3
#H bond acceptors: 15
#H bond donors: 9
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -1.92
ACD/LogD (pH 5.5): -4.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 245 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 99.0±3.0 dyne/cm
Molar Volume: 301.0±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) =  -4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  949.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-031  (Modified Grain method)
    Subcooled liquid VP: 3.72E-027 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):  3.369e+005
       log Kow used: -4.63 (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-acid
       Imides-acid
       Phenols-acid
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-040  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.935E-036 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.63  (KowWin est)
  Log Kaw used:  -37.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  32.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0384
   Biowin2 (Non-Linear Model)     :   0.4042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7526  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1668  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0203
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6755
 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):  4.96E-025 Pa (3.72E-027 mm Hg)
  Log Koa (Koawin est  ): 32.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E+018 
       Octanol/air (Koa) model:  1.91E+020 
   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 = 148.5665 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   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: -4.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.37E-040 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.768E+036  hours   (7.368E+034 days)
    Half-Life from Model Lake : 1.929E+037  hours   (8.038E+035 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       1.32e-011       1.71         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

Click to predict properties on the Chemicalize site






Advertisement