ChemSpider 2D Image | 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate | C7H17N4O7P

1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate

  • Molecular FormulaC7H17N4O7P
  • Average mass300.206 Da
  • Monoisotopic mass300.083496 Da
  • ChemSpider ID4575425

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,2R,3S,4S,5R,6S)-4-Amino-2-carbamimidamido-3,5,6-trihydroxycyclohexyl dihydrogen phosphate [ACD/IUPAC Name]
(1S,2R,3S,4S,5R,6S)-4-Amino-2-carbamimidamido-3,5,6-trihydroxycyclohexyldihydrogenphosphat [German] [ACD/IUPAC Name]
1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate
Dihydrogénophosphate de (1S,2R,3S,4S,5R,6S)-4-amino-2-carbamimidamido-3,5,6-trihydroxycyclohexyle [French] [ACD/IUPAC Name]
Guanidine, N-[(1R,2S,3S,4R,5S,6S)-3-amino-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]- [ACD/Index Name]
(1S,2R,3S,4S,5R,6S)-4-amino-2-carbamimidamido-3,5,6-trihydroxycyclohexyl dihydrogen phosphate; 1D-3-amino-1-carbamimidamido-1,3-dideoxy-scyllo-inositol 6-(dihydrogen phosphate)
(1S,2R,3S,4S,5R,6S)-4-azaniumyl-2-{[azaniumyl(imino)methyl]amino}-3,5,6-trihydroxycyclohexyl phosphate
N1-amidinostreptamine 6-phosphate
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 6-phosphate
1D-3-amino-1-carbamimidamido-1,3-dideoxy-scyllo-inositol 6-(dihydrogen phosphate)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:28399 [DBID]
  • Miscellaneous

    • Chemical Class:

      A <ital>scyllo</ital>-inositol phosphate that is 1<stereo>D</stereo>-3-amino-1-guanidino-1,3-dideoxy-<ital>scyllo</ital>-inositol carrying a single phospho substituent at position 6. ChEBI CHEBI:134496, CHEBI:28399
      A scyllo-inositol phosphate that is 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol carrying a single phospho substituent at position 6. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28399, CHEBI:28399
      A zwitterion that is derived from 1<stereo>D</stereo>-3-amino-1-guanidino-1,3-dideoxy-<ital>scyllo</ital>-inositol 6-phosphate by deprotonation of the phosphate OH groups and protonation of the amino and guanidino groups. ChEBI CHEBI:134496, CHEBI:28399
      A zwitterion that is derived from 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate by deprotonation of the phosphate OH groups and protonation of the amino ; and guanidino groups. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:134496
      A zwitterion that is derived from 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate by deprotonation of the phosphate OH groups and protonation of the amino and guanidino groups. ChEBI CHEBI:134496

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

Density: 2.4±0.1 g/cm3
Boiling Point: 615.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.7±6.0 kJ/mol
Flash Point: 325.9±34.3 °C
Index of Refraction: 1.843
Molar Refractivity: 54.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 11
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -3.28
ACD/LogD (pH 5.5): -6.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 225 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 160.9±7.0 dyne/cm
Molar Volume: 122.6±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) =  -5.48

 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: -5.48 (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 :   1.55E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.137E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.48  (KowWin est)
  Log Kaw used:  -30.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2346
   Biowin2 (Non-Linear Model)     :   0.9612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0401  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8462  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4104
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6484
 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  ): 24.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.28E+012 
   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 = 184.9166 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.694 Hrs
   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    :  2935
      Log Koc:  3.468 

 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: -5.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.545E+028  hours   (2.727E+027 days)
    Half-Life from Model Lake :  7.14E+029  hours   (2.975E+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       3.61e-021       1.39         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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