InChI=1/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)

1 hit(s) found in 0.09 seconds
Search term: OFCNXPDARWKPPY
Found by InChIKey (skeleton match)

Inherent Properties, Identifiers and References

ChemSpider ID:	2010
Empirical Formula:	C₅H₄N₄O
Molecular Weight:	136.1115
Nominal Mass:	136 Da
Average Mass:	136.1115 Da
Monoisotopic Mass:	136.038511 Da

Systematic Name:

1,2-dihydropyrazolo[4,3-e]pyrimidin-4-one

SMILES:

O=C2/N=C\N=C/1\NN\C=C\12

InChI:

InChI=1/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)

InChIKey:

OFCNXPDARWKPPY-UHFFFAOYAL

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Wikipedia Article(s)

Allopurinol is a drug used primarily to treat hyperuricemia (excess uric acid in blood plasma) and its complications, including chronic gout. Read more... or Edit at Wikipedia...

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Supplemental Information

Links & References

Jansson et al.. A mammalian functional nitrate reductase that regulates nitrite and nitric oxide homeostasis , Nature Chemical Biology, doi: 10.1038/nchembio.92, published online 30 May 2008.

[DOI: 10.1038/nchembio.92]

E. L. Willighagen, H. M. G. W. Denissen, R. Wehrens, and L. M. C. Buydens. On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors, J. Chem. Inf. Model., 46 (2), 487-494, 2006

[PubMed: 16562976] [DOI: 10.1021/ci050282s]

K. Avasthi, D.S. Rawat, S. Sarkhel, P.R. Maulik. A dimeric layered structure of a 4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidine compoundCDRI communication No. 6217., Acta Cryst C 2002 Volume 58 Part 6 Page o325-o327

User Data

experimental physchem properties

Melting Point: >300

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Solubility: -2.38

No description available

miscellaneous

Safety: DANGER: POISON, teratogen, mutagen, GI/liver/kidney damage

See Chemical Safety

Source: synthetic

No description available

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one

1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one (9CI)

1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidine-4-one

1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

1,5-Dihydro-pyrazolo[3,4-d]pyrimidin-4-one

1H-Pyrazolo[3,4-d]pyrimidin-4-ol

4H-Pyrazolo(3,4-d)pyrimidin-4-one, 1,5-dihydro-

4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5-dihydro-

Allopurinol [Wiki]

Sigapurol

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Database ID(s)

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Predicted Properties

LogP:	ACD/LogP: -0.95 XLogP: -1.00	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.52	ACD/LogD (pH 7.4):	-0.97
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1.95	ACD/KOC (pH 7.4):	6.96
#H bond acceptors:	5	#H bond donors:	2
#Freely Rotating Bonds:	0	Polar Surface Area:	48.27 Å²
Index of Refraction:	1.902	Molar Refractivity:	33.55 cm³
Molar Volume:	71.9 cm³	Polarizability:	13.3 10^-24cm³
Surface Tension:	91.4 dyne/cm	Density:	1.89 g/cm³
Flash Point:	129.7 °C	Enthalpy of Vaporization:	53.02 kJ/mol
Boiling Point:	290.8 °C at 760 mmHg	Vapour Pressure:	0.00203 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-007  (Modified Grain method)
    Subcooled liquid VP: 1.02E-005 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):  8.234e+005
       log Kow used: -1.14 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.200E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.14  (KowWin est)
  Log Kaw used:  -11.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.7457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8984  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0471
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8020
 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):  0.00136 Pa (1.02E-005 mm Hg)
  Log Koa (Koawin est  ): 10.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.00513 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0738 
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  0.291 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.1890 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.878 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  929.6
      Log Koc:  2.968 

 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: -1.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.055E+009  hours   (3.356E+008 days)
    Half-Life from Model Lake : 8.787E+010  hours   (3.661E+009 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       2.2e-006        1.74         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr