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ChemSpider 2D Image | Purinethol | C5H4N4S

Purinethol

  • Molecular FormulaC5H4N4S
  • Average mass152.177 Da
  • Monoisotopic mass152.015671 Da
  • ChemSpider ID580869

More details:



Featured data source



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

1,7-Dihydro-6H-purin-6-thion [German] [ACD/IUPAC Name]
1,7-Dihydro-6H-purine-6-thione [ACD/IUPAC Name]
1,7-Dihydro-6H-purine-6-thione [French] [ACD/IUPAC Name]
1,9-DIHYDRO-6H-PURINE-6-THIONE
200-037-4 [EINECS]
50-44-2 [RN]
6,7-dihydro-1H-purine-6-thione
6H-purine-6-thione, 1,9-dihydro-
6-Mercapto-1H-purine
6-Mercaptopurine
More...

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

U 4748 [DBID]
63810_FLUKA [DBID]
AG-670/31547064 [DBID]
AIDS007317 [DBID]
AIDS-007317 [DBID]
C01756 [DBID]
C02380 [DBID]
CCRIS 2761 [DBID]
CHEBI:2208 [DBID]
DivK1c_000493 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      L01BB02 Wikidata Q418529
    • Target Organs:

      Dehydrogenase inhibitor; DNA/RNA Synthesis TargetMol T0010
    • Chemical Class:

      A member of the class of purines that is 6,7-dihydro-1<element>H</element>-purine carrying a thione group at position 6. An adenine analogue, it is used in the treatment of acute lymphocytic leukemia (ALL), chronic myeloid leukemia (CML), Crohn's disease, and ulcerative colitis. ChEBI CHEBI:2208, CHEBI:50667
      A member of the class of purines that is 6,7-dihydro-1H-purine carrying a thione group at position 6. An adenine analogue, it is used in the treatment of acute lymphocytic leukemia (ALL), chronic myel oid leukemia (CML), Crohn's disease, and ulcerative colitis. ChEBI CHEBI:50667
      A thiol that is the tautomer of mercaptopurine. ChEBI CHEBI:2208, CHEBI:50667
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-13677
      Cell Cycle/DNA Damage; MedChem Express HY-13677
      DNA Damage/DNA Repair; Metabolism TargetMol T0010
      IMPDH;HPRT TargetMol T0010
      Mercaptopurine (6-mercaptopurine; 6-MP) is an immunosuppressive drug; is a thiopurine. MedChem Express
      Mercaptopurine (6-mercaptopurine; 6-MP) is an immunosuppressive drug; is a thiopurine.; IC50 Value: 149.5?124.9 nM (PBMC blastogenesis) [1]; Target: Nucleoside antimetabolite; in vitro: Both AZ and 6-MP dose-dependently suppressed PBMC blastogenesis. MedChem Express HY-13677
      Mercaptopurine (6-mercaptopurine; 6-MP) is an immunosuppressive drug; is a thiopurine.;IC50 Value: 149.5?124.9 nM (PBMC blastogenesis) [1];Target: Nucleoside antimetabolite;In vitro: Both AZ and 6-MP dose-dependently suppressed PBMC blastogenesis. Mean +/- s.d. IC50 (concentration of drug that gave 50% inhibition) values for AZ and 6-MP were 230.4 +/- 231.3 and 149.5 +/- 124.9 nM, respectively [1]. After incubation of PBMCs with 100 microM AZ for 4 days, 35.3-92.5 microM 6-MP was liberated into the culture medium. ;In vivo: The conversion of 6-mercaptopurine to 6-thiouric acid was prevented when allopurinol or oxypurinol were added to the lumen. At a luminal drug concentration of 1 mmol/l, allopurinol increased the rate at which 6-mercaptopurine appeared in the serosal secretions by 90% compared with an increase of only 50% with oxypurinol [2]. Combined treatment with 150 R X-rays and 150 mg/kg 6-mercaptopurine gave an additive effect and demonstrated conclusively that the peak MedChem Express HY-13677
      Nucleoside antimetabolite/analog MedChem Express HY-13677
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point: 490.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 250.5±23.2 °C
Index of Refraction: 1.820
Molar Refractivity: 41.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.18
ACD/LogD (pH 5.5): -2.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 105.4±3.0 dyne/cm
Molar Volume: 94.2±3.0 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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-010  (Modified Grain method)
    Subcooled liquid VP: 6.76E-008 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):  2.29e+004
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73646 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.843E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -8.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4413
   Biowin2 (Non-Linear Model)     :   0.2575
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7279  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1224
   Biowin6 (MITI Non-Linear Model):   0.0430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5023
 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):  9.01E-006 Pa (6.76E-008 mm Hg)
  Log Koa (Koawin est  ): 9.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.333 
       Octanol/air (Koa) model:  0.00053 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.0407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7979 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.445 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.601E+007  hours   (6.673E+005 days)
    Half-Life from Model Lake : 1.747E+008  hours   (7.279E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0107          2.89         1000       
   Water     44.2            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 976 hr




                    

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