ChemSpider 2D Image | Sinefungin | C15H23N7O5

Sinefungin

  • Molecular FormulaC15H23N7O5
  • Average mass381.387 Da
  • Monoisotopic mass381.176056 Da
  • ChemSpider ID58931
  • defined stereocentres - 6 of 6 defined stereocentres


More details:



Featured data source



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

(2S,5S)-2,5-Diamino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]hexanoic acid (non-preferred name)
(5S)-5-Amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]-L-norleucin [German] [ACD/IUPAC Name]
(5S)-5-Amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]-L-norleucine [ACD/IUPAC Name]
(5S)-5-Amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]-L-norleucine [French] [ACD/IUPAC Name]
(5S)-5-Amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-L-norleucine
58944-73-3 [RN]
5'-Deoxy-5'-(1,4-diamino-4-carboxybutyl)adenosine
6,9-Diamino-1-(6-amino-9H-purin-9-yl)-1,5,6,7,8,9-hexadeoxy-D-glycero-a-L-talo-decofuranuronic Acid
adenosylornithine
Antibiotic 32232RP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A-9145 [DBID]
Compd 57926 [DBID]
A 9145 [DBID]
BRN 3574678 [DBID]
LY 57926 [DBID]
RP 32232 [DBID]
RRT [DBID]
  • Miscellaneous
    • Chemical Class:

      An adenosine that is the the <locant>delta</locant>-(5'-adenosyl) derivative of ornithine. ChEBI CHEBI:45453
      An adenosine that is the the delta-(5'-adenosyl) derivative of ornithine. ChEBI CHEBI:45453

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

Density: 1.9±0.1 g/cm3
Boiling Point: 783.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.5±3.0 kJ/mol
Flash Point: 427.5±35.7 °C
Index of Refraction: 1.832
Molar Refractivity: 87.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.33
ACD/LogD (pH 5.5): -5.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 209 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 97.2±7.0 dyne/cm
Molar Volume: 199.3±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) =  -3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-021  (Modified Grain method)
    Subcooled liquid VP: 1.28E-017 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):  3387
       log Kow used: -3.87 (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
       Aromatic Amines-acid
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.467E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.87  (KowWin est)
  Log Kaw used:  -30.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.0663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9461  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9104  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1044
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8211
 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):  1.71E-015 Pa (1.28E-017 mm Hg)
  Log Koa (Koawin est  ): 26.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+009 
       Octanol/air (Koa) model:  5.47E+013 
   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 = 324.9016 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.703 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: -3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.726E+028  hours   (3.219E+027 days)
    Half-Life from Model Lake : 8.428E+029  hours   (3.512E+028 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       7.03e-014       0.79         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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