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Search term: C[C@H]([C@@H](C(=O)O)NC(=O)Nc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | N(6)-L-threonylcarbamoyladenine 5'-monophosphate | C15H21N6O11P

N(6)-L-threonylcarbamoyladenine 5'-monophosphate

  • Molecular FormulaC15H21N6O11P
  • Average mass492.335 Da
  • Monoisotopic mass492.100586 Da
  • ChemSpider ID2301300
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(2S,3R)-2-{[(9-{(2R,3R,4S,5R)-3,4-Dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}-9H-purin-6-yl)carbamoyl]amino}-3-hydroxybutanoic acid [ACD/IUPAC Name]
(2S,3R)-2-{[(9-{(2R,3R,4S,5R)-3,4-Dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}-9H-purin-6-yl)carbamoyl]amino}-3-hydroxybutansäure [German] [ACD/IUPAC Name]
Acide (2S,3R)-2-{[(9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)méthyl]tétrahydro-2-furanyl}-9H-purin-6-yl)carbamoyl]amino}-3-hydroxybutanoïque [French] [ACD/IUPAC Name]
Adenosine, N-[[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]carbonyl]-, 5'-(dihydrogen phosphate) [ACD/Index Name]
N(6)-L-threonylcarbamoyladenine 5'-monophosphate
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74637
N(6)-L-threonylcarbamoyl-AMP
  • Miscellaneous
    • Chemical Class:

      A nucleotide-amino acid that is the <element>N</element><smallsup>6</smallsup>-<stereo>L</stereo>-threonylcarbamoyl derivative of adenine 5'-monophosphate. ChEBI CHEBI:74637

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.820
Molar Refractivity: 100.4±0.5 cm3
#H bond acceptors: 17
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -0.55
ACD/LogD (pH 5.5): -7.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 269 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 115.5±7.0 dyne/cm
Molar Volume: 230.7±7.0 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) =  -2.54

 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):  5744
       log Kow used: -2.54 (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-acid
       Ureas(substituted)-acid
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-040  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.323E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.54  (KowWin est)
  Log Kaw used:  -38.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  35.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7147
   Biowin2 (Non-Linear Model)     :   0.0318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9470  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9016  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0718
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7456
 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  ): 35.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  7.76E+022 
   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 = 275.5503 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.948 Min
   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    :  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: -2.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-040 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.826E+036  hours   (2.427E+035 days)
    Half-Life from Model Lake : 6.355E+037  hours   (2.648E+036 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       5.19e-029       0.932        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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