ChemSpider 2D Image | PSICOFURANINE | C11H15N5O5

PSICOFURANINE

  • Molecular FormulaC11H15N5O5
  • Average mass297.267 Da
  • Monoisotopic mass297.107330 Da
  • ChemSpider ID58596

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

1874-54-0 [RN]
1'-C-(hydroxymethyl)-adenosine
2-(6-Amino-9H-purin-9-yl)-β-D-psicofuranosyl [ACD/IUPAC Name]
2-(6-Amino-9H-purin-9-yl)-β-D-psicofuranosyl [German] [ACD/IUPAC Name]
2-(6-Amino-9H-purin-9-yl)-β-D-psicofuranosyl [French] [ACD/IUPAC Name]
9-b-D-Psicofuranosyl-9H-purin-6-amine
9b-D-Psicofuranosyladenine
9H-Purin-6-amine, 9-β-D-psicofuranosyl-
9H-Purine, 6-amino-9-β-D-psicofuranosyl-
9-β-D-Psicofuranosyladenine
More...

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

NN8Z1MZB7L [DBID]
AI3-50820 [DBID]
BRN 0095142 [DBID]
C05342 [DBID]
NSC 53104 [DBID]
U 9586 [DBID]
U-9586 [DBID]
UNII:NN8Z1MZB7L [DBID]
UNII-NN8Z1MZB7L [DBID]
  • Miscellaneous

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB4040
      Enzymes/Deaminase/XMP aminase Hello Bio HB4040
      Nucleoside antibiotic. Antitumor compound. Xanthosine monophosphate (XMP) aminase inhibitor. Antimetabolite of the purine biosynthesis. Hello Bio HB4040
      Xanthosine monophosphate (XMP) aminase inhibitor Hello Bio HB4040

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

Density: 2.0±0.1 g/cm3
Boiling Point: 720.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.4±3.0 kJ/mol
Flash Point: 389.3±35.7 °C
Index of Refraction: 1.856
Molar Refractivity: 66.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -1.07
ACD/LogD (pH 5.5): -1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.89
ACD/LogD (pH 7.4): -1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.10
Polar Surface Area: 160 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 106.5±7.0 dyne/cm
Molar Volume: 146.9±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-016  (Modified Grain method)
    MP  (exp database):  212 deg C
    Subcooled liquid VP: 2.54E-014 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):  530.2
       log Kow used: 0.08 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8000 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  8000.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.925E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -21.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4759
   Biowin2 (Non-Linear Model)     :   0.0219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8264  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5363
   Biowin6 (MITI Non-Linear Model):   0.0942
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4773
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.39E-012 Pa (2.54E-014 mm Hg)
  Log Koa (Koawin est  ): 21.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E+005 
       Octanol/air (Koa) model:  1.34E+009 
   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 = 252.7630 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 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    :  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: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.869E+020  hours   (7.789E+018 days)
    Half-Life from Model Lake : 2.039E+021  hours   (8.497E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.43e-009       1.02         1000       
   Water     38.4            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

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