ChemSpider 2D Image | O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate | C14H29N6O11P

O-(1->4)-α-L-dihydrostreptosylstreptidine 6-phosphate

  • Molecular FormulaC14H29N6O11P
  • Average mass488.387 Da
  • Monoisotopic mass488.163177 Da
  • ChemSpider ID4444309

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,2R,3S,4S,5R,6S)-2,4-Dicarbamimidamido-5-{[5-deoxy-3-C-(hydroxymethyl)-α-L-lyxofuranosyl]oxy}-3,6-dihydroxycyclohexyl dihydrogen phosphate [ACD/IUPAC Name]
(1S,2R,3S,4S,5R,6S)-2,4-Dicarbamimidamido-5-{[5-desoxy-3-C-(hydroxymethyl)-α-L-lyxofuranosyl]oxy}-3,6-dihydroxycyclohexyldihydrogenphosphat [German] [ACD/IUPAC Name]
Dihydrogénophosphate de (1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-{[5-désoxy-3-C-(hydroxyméthyl)-α-L-lyxofuranosyl]oxy}-3,6-dihydroxycyclohexyle [French] [ACD/IUPAC Name]
Guanidine, N,N'''-[(1R,2S,3S,4R,5S,6S)-4-[[5-deoxy-3-C-(hydroxymethyl)-α-L-lyxofuranosyl]oxy]-2,5-dihydroxy-6-(phosphonooxy)-1,3-cyclohexanediyl]bis- [ACD/Index Name]
O-(1->4)-α-L-dihydrostreptosylstreptidine 6-phosphate
[amino-[5-(amino-ammoniumylidene-methyl)amino-2-[3,4-dihydroxy- 3-(hydroxymethyl)-2-methyl-tetrahydrofuran-5-yl]oxy-3,6- dihydroxy-4-phosphonooxy-cyclohexyl]amino-methylene]ammonium
59719-49-2 [RN]
DHSSP
Dihydrostreptosyl streptidine 6-phosphate
missing
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  • Miscellaneous

    • Chemical Class:

      A <ital>scyllo</ital>-inositol phosphate compound having the phosphate group at the 6-position, guanidino groups replacing hydroxy functions at the 1-position and an <stereo>alpha</stereo>-<stereo>L</ stereo>-lyxofuranosyl residue at the 4-position. ChEBI CHEBI:17265, CHEBI:58082
      A scyllo-inositol phosphate compound having the phosphate group at the 6-position, guanidino groups replacing hydroxy functions at the 1-position and an alpha-L-lyxofuranosyl residue at the 4-position . ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17265, CHEBI:17265
      Zwitterionic form of <element>O</element>-(1<arrow>right</arrow>4)-<stereo>alpha</stereo>-<stereo>L</stereo>-dihydrostreptosylstreptidine 6-phosphate arising from transfer of two protons from the phos phate to the guanidino groups; major species at pH 7.3. ChEBI CHEBI:17265, CHEBI:58082
      Zwitterionic form of O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate arising from transfer of two protons from the phosphate to the guanidino groups; major species at pH 7.3. ChEBI CHEBI:58082
      Zwitterionic form of O-(1right4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate arising from transfer of two protons from the phos; phate to the guanidino groups; major species at pH 7.3. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58082

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

Density: 2.2±0.1 g/cm3
Boiling Point: 830.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 137.4±6.0 kJ/mol
Flash Point: 456.3±37.1 °C
Index of Refraction: 1.799
Molar Refractivity: 93.9±0.5 cm3
#H bond acceptors: 17
#H bond donors: 15
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -4.09
ACD/LogD (pH 5.5): -7.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 320 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 125.4±7.0 dyne/cm
Molar Volume: 219.9±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) =  -7.52

 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):  1e+006
       log Kow used: -7.52 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-044  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -7.52  (KowWin est)
  Log Kaw used:  -42.162  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  34.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2713
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5303  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1361
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8199
 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  ): 34.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.08E+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 = 256.7375 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.996 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    :  4.988E+006
      Log Koc:  6.698 

 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: -7.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-044 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.702E+040  hours   (3.209E+039 days)
    Half-Life from Model Lake : 8.402E+041  hours   (3.501E+040 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       2.33e-033       1            1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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