ChemSpider 2D Image | UY8870000 | C11H14N4O4

UY8870000

  • Molecular FormulaC11H14N4O4
  • Average mass266.253 Da
  • Monoisotopic mass266.101501 Da
  • ChemSpider ID6009
  • defined stereocentres - 4 of 4 defined stereocentres


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

200-703-4 [EINECS]
69-33-0 [RN]
7-(β-D-Ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
7-(β-D-Ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
7-Deazaadenosine
7H-pyrrolo[2,3-d]pyrimidin-4-amine, 7-β-D-ribofuranosyl- [ACD/Index Name]
MFCD00056012 [MDL number]
Tubercidin
UY8870000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M351LCX45Y [DBID]
AI3-52353 [DBID]
AIDS051983 [DBID]
AIDS-051983 [DBID]
B 120121 [DBID]
BRN 0038498 [DBID]
NSC 56408 [DBID]
NSC56408 [DBID]
SKI 26996 [DBID]
T0642_SIGMA [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Danger Biosynth W-203540
      GHS06 Biosynth W-203540
      H300 Biosynth W-203540
      P264; P301+P310 Biosynth W-203540
    • Chemical Class:

      An <element>N</element>-glycosylpyrrolopyrimidine that is adenosine in which the in the 5-membered ring that is not attached to the ribose moiety is replaced by a carbon. Tubercidin is produced in the culture broth of <ital>Streptomyces tubericidus</ital>. ChEBI CHEBI:48267
    • Bio Activity:

      Antibacterial MedChem Express HY-100126
      Anti-infection; MedChem Express HY-100126
      Tubercidin (7-Deazaadenosine) is an adenosine analog, is an antibiotic obtained from Streptomyces tubercidicus.;Target: Antibacterial;Tubercidin inhibits the growth of Streptococcus faecalis by 50 % at a concentration of 20 nM. Tubercidin is not subject to cleavage by adenosine phosphorylase or to deamination by adenosine deaminase. The antibiotic served as a substrate for numerous enzymes involved in the anabolism of adenosine, as demonstrated by its incorporation into RNA and DNA, and by the formation of nicotinamide-deaza-adenine dinucleotide. Tubercidin proves to be a weak inhibitor of adenosine phosphorylase, and interfered with the phosphorylation of adenosine and AMP. The inhibition of the growth of S. faecalis by Tubercidin is prevented by purine and pyrimidine nucleosides, ribose 5-phosphate, pyruvate, and certain amino acids. In the presence of Tubercidin, growing cultures of the test organism used pyruvate instead of glucose, whereas in the absence of the antibiotic gluc MedChem Express HY-100126

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

Density: 1.9±0.1 g/cm3
Boiling Point: 648.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 346.2±31.5 °C
Index of Refraction: 1.834
Molar Refractivity: 61.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.12
ACD/LogD (pH 5.5): -1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.95
ACD/LogD (pH 7.4): -0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.72
Polar Surface Area: 127 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 91.6±7.0 dyne/cm
Molar Volume: 139.5±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) =  -0.56
    Log Kow (Exper. database match) =  -0.80
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-013  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  9.25e+004
       log Kow used: -0.80 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3000 mg/L ( 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) =  3000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.617E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.80  (exp database)
  Log Kaw used:  -19.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5159
   Biowin2 (Non-Linear Model)     :   0.0598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9471  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3711
   Biowin6 (MITI Non-Linear Model):   0.0388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5968
 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):  5.03E-009 Pa (3.77E-011 mm Hg)
  Log Koa (Koawin est  ): 19.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  597 
       Octanol/air (Koa) model:  3.54E+006 
   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 = 238.3639 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 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: -0.80 (expkow database)

 Volatilization from Water:
    Henry LC:  2.69E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.552E+018  hours   (1.48E+017 days)
    Half-Life from Model Lake : 3.874E+019  hours   (1.614E+018 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       2.05e-010       1.08         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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