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CAS No. : | 69-93-2 | MDL No. : | MFCD00005712 |
Formula : | C5H4N4O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LEHOTFFKMJEONL-UHFFFAOYSA-N |
M.W : | 168.11 | Pubchem ID : | 1175 |
Synonyms : |
|
Chemical Name : | 1H-Purine-2,6,8(3H,7H,9H)-trione |
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 4.0 |
Molar Refractivity : | 40.16 |
TPSA : | 114.37 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.68 cm/s |
Log Po/w (iLOGP) : | -0.2 |
Log Po/w (XLOGP3) : | -1.91 |
Log Po/w (WLOGP) : | -1.77 |
Log Po/w (MLOGP) : | -1.32 |
Log Po/w (SILICOS-IT) : | 1.61 |
Consensus Log Po/w : | -0.72 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.23 |
Solubility : | 98.1 mg/ml ; 0.583 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.03 |
Solubility : | 180.0 mg/ml ; 1.07 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -1.88 |
Solubility : | 2.21 mg/ml ; 0.0132 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.8 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
69.2% | at 84℃; under 3750.38 Torr; for 2.0h;Inert atmosphere; Autoclave; | step one, to 500 ml high-pressure reaction kettle adding 1.6mol iodo methane and 0.08mol urate, after the airtight to the high-pressure reaction in cauldron sufficient nitrogen gas to 0.5 MPa after emptying, continuous replacement after three nitrogen in cauldron sufficient to the high-pressure reaction to the high-pressure reaction kettle pressure is 5 MPa, condensed water is opened, adjusting the stirring rate for 180rpm, the temperature of the high-pressure reactor to 84 C, thermal insulation reaction 2h; Step two, the step of condensing water flow is increased in a high-pressure reaction kettle of the insulation after the reaction temperature, high-pressure reaction kettle and slowly opening the air outlet valve to relieve pressure, to be high-pressure reactor pressure is dropped to 0 MPa operates the cauldron the discharge, of the material after the reaction is poured into 300 ml ice water to stirring crystallization, crude product obtained after filtering; Step three, ethyl acetate and methanol to the in the second step of performing recrystallization states thickly, ethyl acetate and methanol volume ratio of 5 : 1,105 C drying 0.5 hours to obtain the tetramethyl uric acid (1, 3, 7, 9-tetramethyl-urate) 12.4g, yield 69.2%, the quality of the uric acid tetramethyl-detection HPLC purity of not less than 95%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hexachloroiridate; at 20℃;pH 7;aq. phosphate buffer; | In a final volume of 240 muL of 75 mM NaPi buffer, AcO-RU (0.3 mM) was incubated with Na2IrCl6 (0.6 mM) orK3Fe(CN)6 (0.6 mM) at room temperature. The reaction mixture was analyzed by reversed phaseHPLC using a Varian C18 (5 mum, 250X4.6 mm) column with 5% solvent B for the first 5 minfollowed by a gradient to 65% solvent B in 30 min (solvent A: 0.1% TFA in water, solvent B:0.1% TFA in acetonitrile). The flow rate was 1 mL/min and the detector was set at 220 nm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | With dihydrogen peroxide In not given oxidation of uric acid by alk. H2O2-soln.; | |
With sodium hydroxide; dihydrogen peroxide at 20℃; rascher in der Waerme; | ||
heating; |
With dihydrogen peroxide In not given oxidation of uric acid by alk. H2O2-soln.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With ethylenediaminetetraacetic acid; (E)-2-(3-methyl-2-buten-1-yl)-3,4',5-trihydroxystilbene; sodium 3,3'-<1-<(phenylamino)carbonyl>-3,4-tetrazolium>-bis(4-methoxy-6-nitro)benzenesulfonic acid;xanthine oxidase; In water;pH 9.4;Sodium carbonate buffer;Reactivity; | Scavenging of superoxide anion radicals formed enzymatically by xanthine oxidase (X/XO) Superoxide anion radicals were generated by oxidation of hypoxanthine to uric acid by xanthine oxidase and quantitated by the concomitant reduction of XTT [2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)- 2H-tetrazolium-5-carboxanilide] (modified from Ukeda et a/., 1997 and adjusted to a 96-well microplate format). The reaction mixture (170 mul), consisting of 50 mM sodium carbonate buffer, pH 9.4, EDTA (100 muM final concentration), NBT (12.5 muM final concentration) and hypoxanthine (50 muM final concentration), was mixed with test compounds (10 mul, in 100% DMSO, 5% final DMSO concentration) or DMSO (10 mul) as a solvent control. 1 U SOD (in 10 mul 50 mM sodium carbonate buffer, pH 9.4) was used as a positive control. The reaction was started by addition of 3 mil xanthine oxidase (in 10 mul buffer), and the rate of reduction of XTT was monitored for 6 min at 480 nm in a microplate reader (Spectramax 340, Molecular Devices). Vmax values were computed, and the halfmaximal scavenging concentration SC50 was generated from the data obtained with 8 serial two- <n="15"/>fold dilutions of inhibitors in a final concentration range of 2 - 250 muM tested in duplicates. To exclude a direct inhibitory effect on xanthine oxidase, formation of uric acid was monitored directly at 290 nm under identical conditions as described above without addition of XTT. In the reaction mixture, 50 muM hypoxanthine was replaced by 100 muM xanthine. | |
With ethylenediaminetetraacetic acid; (E)-5-[2-4-(hydroxyphenyl)ethenyl]-1,3-benzenediol; sodium 3,3'-<1-<(phenylamino)carbonyl>-3,4-tetrazolium>-bis(4-methoxy-6-nitro)benzenesulfonic acid;xanthine oxidase; In water;pH 9.4;Sodium carbonate buffer;Reactivity; | Scavenging of superoxide anion radicals formed enzymatically by xanthine oxidase (X/XO) Superoxide anion radicals were generated by oxidation of hypoxanthine to uric acid by xanthine oxidase and quantitated by the concomitant reduction of XTT [2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)- 2H-tetrazolium-5-carboxanilide] (modified from Ukeda et a/., 1997 and adjusted to a 96-well microplate format). The reaction mixture (170 mul), consisting of 50 mM sodium carbonate buffer, pH 9.4, EDTA (100 muM final concentration), NBT (12.5 muM final concentration) and hypoxanthine (50 muM final concentration), was mixed with test compounds (10 mul, in 100% DMSO, 5% final DMSO concentration) or DMSO (10 mul) as a solvent control. 1 U SOD (in 10 mul 50 mM sodium carbonate buffer, pH 9.4) was used as a positive control. The reaction was started by addition of 3 mil xanthine oxidase (in 10 mul buffer), and the rate of reduction of XTT was monitored for 6 min at 480 nm in a microplate reader (Spectramax 340, Molecular Devices). Vmax values were computed, and the halfmaximal scavenging concentration SC50 was generated from the data obtained with 8 serial two- <n="15"/>fold dilutions of inhibitors in a final concentration range of 2 - 250 muM tested in duplicates. To exclude a direct inhibitory effect on xanthine oxidase, formation of uric acid was monitored directly at 290 nm under identical conditions as described above without addition of XTT. In the reaction mixture, 50 muM hypoxanthine was replaced by 100 muM xanthine. | |
With ethylenediaminetetraacetic acid; 2,6-diprenyl-3,5,4'-trihydroxystilbene; nitroblue tetrazolium chloride; sodium 3,3'-<1-<(phenylamino)carbonyl>-3,4-tetrazolium>-bis(4-methoxy-6-nitro)benzenesulfonic acid;xanthine oxidase; In water; dimethyl sulfoxide;pH 9.4;Sodium carbonate buffer;Reactivity; | Scavenging of superoxide anion radicals formed enzymatically by xanthine oxidase (X/XO) Superoxide anion radicals were generated by oxidation of hypoxanthine to uric acid by xanthine oxidase and quantitated by the concomitant reduction of XTT [2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)- 2H-tetrazolium-5-carboxanilide] (modified from Ukeda et a/., 1997 and adjusted to a 96-well microplate format). The reaction mixture (170 mul), consisting of 50 mM sodium carbonate buffer, pH 9.4, EDTA (100 muM final concentration), NBT (12.5 muM final concentration) and hypoxanthine (50 muM final concentration), was mixed with test compounds (10 mul, in 100% DMSO, 5% final DMSO concentration) or DMSO (10 mul) as a solvent control. 1 U SOD (in 10 mul 50 mM sodium carbonate buffer, pH 9.4) was used as a positive control. The reaction was started by addition of 3 mil xanthine oxidase (in 10 mul buffer), and the rate of reduction of XTT was monitored for 6 min at 480 nm in a microplate reader (Spectramax 340, Molecular Devices). Vmax values were computed, and the halfmaximal scavenging concentration SC50 was generated from the data obtained with 8 serial two- <n="15"/>fold dilutions of inhibitors in a final concentration range of 2 - 250 muM tested in duplicates. To exclude a direct inhibitory effect on xanthine oxidase, formation of uric acid was monitored directly at 290 nm under identical conditions as described above without addition of XTT. In the reaction mixture, 50 muM hypoxanthine was replaced by 100 muM xanthine. |
With ethylenediaminetetraacetic acid; sodium 3,3'-<1-<(phenylamino)carbonyl>-3,4-tetrazolium>-bis(4-methoxy-6-nitro)benzenesulfonic acid;superoxide dismutase; xanthine oxidase; In water;pH 9.4;Sodium carbonate buffer;Reactivity; | Scavenging of superoxide anion radicals formed enzymatically by xanthine oxidase (X/XO) Superoxide anion radicals were generated by oxidation of hypoxanthine to uric acid by xanthine oxidase and quantitated by the concomitant reduction of XTT [2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)- 2H-tetrazolium-5-carboxanilide] (modified from Ukeda et a/., 1997 and adjusted to a 96-well microplate format). The reaction mixture (170 mul), consisting of 50 mM sodium carbonate buffer, pH 9.4, EDTA (100 muM final concentration), NBT (12.5 muM final concentration) and hypoxanthine (50 muM final concentration), was mixed with test compounds (10 mul, in 100% DMSO, 5% final DMSO concentration) or DMSO (10 mul) as a solvent control. 1 U SOD (in 10 mul 50 mM sodium carbonate buffer, pH 9.4) was used as a positive control. The reaction was started by addition of 3 mil xanthine oxidase (in 10 mul buffer), and the rate of reduction of XTT was monitored for 6 min at 480 nm in a microplate reader (Spectramax 340, Molecular Devices). Vmax values were computed, and the halfmaximal scavenging concentration SC50 was generated from the data obtained with 8 serial two- <n="15"/>fold dilutions of inhibitors in a final concentration range of 2 - 250 muM tested in duplicates. To exclude a direct inhibitory effect on xanthine oxidase, formation of uric acid was monitored directly at 290 nm under identical conditions as described above without addition of XTT. In the reaction mixture, 50 muM hypoxanthine was replaced by 100 muM xanthine. | |
With ethylenediaminetetraacetic acid; C24H28O3; sodium 3,3'-<1-<(phenylamino)carbonyl>-3,4-tetrazolium>-bis(4-methoxy-6-nitro)benzenesulfonic acid;xanthine oxidase; In water;pH 9.4;Sodium carbonate buffer;Reactivity; | Scavenging of superoxide anion radicals formed enzymatically by xanthine oxidase (X/XO) Superoxide anion radicals were generated by oxidation of hypoxanthine to uric acid by xanthine oxidase and quantitated by the concomitant reduction of XTT [2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)- 2H-tetrazolium-5-carboxanilide] (modified from Ukeda et a/., 1997 and adjusted to a 96-well microplate format). The reaction mixture (170 mul), consisting of 50 mM sodium carbonate buffer, pH 9.4, EDTA (100 muM final concentration), NBT (12.5 muM final concentration) and hypoxanthine (50 muM final concentration), was mixed with test compounds (10 mul, in 100% DMSO, 5% final DMSO concentration) or DMSO (10 mul) as a solvent control. 1 U SOD (in 10 mul 50 mM sodium carbonate buffer, pH 9.4) was used as a positive control. The reaction was started by addition of 3 mil xanthine oxidase (in 10 mul buffer), and the rate of reduction of XTT was monitored for 6 min at 480 nm in a microplate reader (Spectramax 340, Molecular Devices). Vmax values were computed, and the halfmaximal scavenging concentration SC50 was generated from the data obtained with 8 serial two- <n="15"/>fold dilutions of inhibitors in a final concentration range of 2 - 250 muM tested in duplicates. To exclude a direct inhibitory effect on xanthine oxidase, formation of uric acid was monitored directly at 290 nm under identical conditions as described above without addition of XTT. In the reaction mixture, 50 muM hypoxanthine was replaced by 100 muM xanthine. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With diethylenetriaminopentaacetic acid; C39H37O4S12(2-)*2Na(1+); xanthine oxidase; | The O2?- generation rates at various O2?- fluxes from the X/XO system were assessed by EPR spectroscopy using CT02-H with measurement of its signal decay. These results were compared to values measured by UV-Vis spectroscopy using cytochrome c. UV-Vis spectra were recorded at room temperature on a Varian Cary 50 Bio spectrophotometer. First, the enzymatic activity of the commercial XO was determined by monitoring the production of uric acid (12.2 mM-1 cm-1 at 290 nm) in the presence of excess X. Then, various concentrations of XO (0.1, 0.2, 0.5, 1, 2, and 5 mU/ml) were added to the solution containing X (100 muM), DTPA (0.1 mM), and CT02-H (50 muM), with the O2?- generation rate determined from the decay rate of the EPR signal of CT02-H. For the measurements of the O2?- generation rate from the reduction of ferricytochrome c, various concentrations of XO (2, 5, 10, and 20 mU/ml) were added to solutions containing X (100 muM), EDTA (100 muM), catalase (200 U/ml), and ferricytochrome c (100 muM). The O2?- generation rate was determined from the reduction of ferricytochrome c to ferrocytochrome c by O2?-. It was measured from the slope of the time-dependent production of ferrocytochrome c measured at 550 nm using an extinction coefficient of 2.1×104 M-1 cm-1 [42,43]. | |
With hydroxylamine; xanthine oxidase; In aq. phosphate buffer; at 37℃; for 0.5h;pH 7.5;Enzymatic reaction; | The enzyme <strong>[69-89-6]xanthin</strong>e oxidase catalyzes the oxidation of <strong>[69-89-6]xanthin</strong>e to uric acid. Inhibition of<strong>[69-89-6]xanthin</strong>e oxidase results in a decreased production of uric acid. The uric acid production was measuredaccording to the increasing absorbance at 290 nm. Test solutions were prepared by adding <strong>[69-89-6]xanthin</strong>e(final concentrations 50 M), hydroxylamine (final concen-tration 0.2 mM), EDTA (final concentration0.1 mM), and flavonol glycosides in four concentrations (2.5, 5.0, 10.0, 20.0 M). The reaction wasstarted by adding 0.2 mL of <strong>[69-89-6]xanthin</strong>e oxidase (6.25 mU/mL) in a phosphate buffer solution (pH = 7.50,200 mM). The mixture (total 1 mL) was incubated for 30 min at 37 C. Prior to the measurement of uricacid prodution, the reaction was stopped by adding 0.1 mL of HCl (0.58 M) [22]. The IC50 values werecalculated by the mean data values from three determinations. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | With diammonium sulfide; water; potassium hydroxide at 0 - 180℃; for 8h; Sealed tube; | 1.1 To a 0 °C solution of 1H-purine-2,6,8(3H,7H,9H)-trione 1 (3.0 g, 17.8 mmol) in cold water (30 mL) were added potassium hydroxide (1.0 g, 17.8 mmol) and a solution of aqueous ammonium sulfide (17%, 100 mL). The mixture was stirred and then heated in a cap-sealed reaction vessel for 8 h at 180°C. The reaction mixture was allowed to cool and the golden-yellow crystals of the ammonium salt of 6-thiouramil 2 were collected by filtration and washed with water (50 mL) (2.0 g, 63%). LRMS (M + H+) m/z: calcd 160.01 ; found 160.1 1. 1H NMR (300 MHz, d6-DMSO): δ 14.09 (br, 1H), 1 1.79 (s, 1H), 1 1.61 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
69% | With sodium persulfate; ammonia; water; sodium chloride at -8 - -5℃; for 2h; | |
64% | Stage #1: uric Acid With ammonium hydroxide; sodium persulfate; sodium chloride In water at -10℃; for 2h; Stage #2: With ammonium hydroxide In water at -10 - 20℃; for 1h; | 1 Example 1: Synthesis of glycoluuryl diamine As shown in the reaction scheme, uric acid (8.6 g, 51.16 mmol) represented by compound (1)' and NaCl (20 g) were added to distilled water (75 ml) and stirred. A 28% aqueous ammonia solution (35 ml) was added dropwise to the stirring solution, and then the temperature was lowered to -10 °C. Then, sodium persulfate (48.7 g, 204.62 mmol) was slowly added to maintain the temperature. After the dropwise addition was completed, the mixture was stirred at -10 °C for 2 hours. After that, a 28% aqueous ammonia solution (50 ml) was additionally added dropwise, followed by stirring at room temperature for 1 hour. When the reaction is over, the solution is filtered and the mother liquor is separated. The obtained mother liquor was distilled under reduced pressure at room temperature for 1 hour, transferred to a beaker, and recrystallized at room temperature for 5 days. The crystallized compound was filtered through a filter and washed with water, ethanol, and acetone to obtain a transparent crystalline glycouryl diamine (5.56 g, yield 64%). It was confirmed that compound (2)' was synthesized through NMR analysis. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With ammonium sulfide; potassium hydroxide In water at 180℃; for 6h; Microwave irradiation; | 45 Synthesis of compound 43.1. Into a 100 mL sealed tube, was placed compound 45.1(3 g, 17.63 mmol, 1.00 equiv), water (10 mL), potassium hydroxide (1 g, 17.86 mmol, 1.00 equiv), and (NH4)25 (aq) (50 mL). The reaction was stirred for 6 h at 180 °C. The reaction mixture was cooled to 0 °C with an ice/salt bath, solids were collected by filtration and washed with ethanol. This resulted in 2.5 g (89%) of compound 43.1 as a yellow solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82.3% | at 100℃; under 3750.38 Torr; for 24.0h;Inert atmosphere; Autoclave; | step one, to 500 ml high-pressure reaction kettle to the mixed solution of formaldehyde and formic acid (containing formaldehyde 0.64mol, formic acid 3.2mol) and 0.16mol urate, after the airtight to the high-pressure reaction in cauldron sufficient nitrogen gas to 0.5 MPa after emptying, continuous replacement after three nitrogen in cauldron sufficient to the high-pressure reaction to the high-pressure reaction vessel pressure is 10 MPa, the condensed water is opened, adjusting the stirring rate for 1000rpm, the temperature of the high-pressure reactor to 100 C, thermal insulation reaction 24h; Step two, the step of condensing water flow is increased in a high-pressure reaction kettle of the insulation after the reaction temperature, high-pressure reaction kettle and slowly opening the air outlet valve to relieve pressure, to be high-pressure reactor pressure is dropped to 0 MPa operates the cauldron the discharge, of the material after the reaction is poured into 500 ml ice water to stirring crystallization, crude product obtained after filtering; Step three, the ethanol to methylene chloride and in the second step of performing recrystallization states thickly, dichloromethane/ethanol volume ratio of 4 : 1,105 C drying 0.5 hours to obtain the tetramethyl uric acid (1, 3, 7, 9-tetramethyl-urate) 29.5g, yield 82.3%, the quality of the uric acid tetramethyl-detection HPLC purity of not less than 95%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | at 200℃; under 3750.38 Torr; for 2.0h;Inert atmosphere; Autoclave; | step one, to 500 ml high-pressure reaction kettle, add quality concentration is 25% of the aqueous solution of tetramethyl ammonium hydroxide (containing tetra methyl ammonium hydroxide 1mol) and 0.08mol urate, after the airtight to the high-pressure reaction in cauldron sufficient argon to 0.5 MPa after emptying, continuous replacement after three times of argon in cauldron sufficient to the high-pressure reaction to the high-pressure reaction vessel pressure is 10 MPa, the condensed water is opened, adjusting the stirring rate for 2000rpm, to the temperature of the high-pressure reactor 200 C, thermal insulation reaction 2h; Step two, the step of condensing water flow is increased in a high-pressure reaction kettle of the insulation after the reaction temperature, high-pressure reaction kettle and slowly opening the air outlet valve to relieve pressure, to be high-pressure reactor pressure is dropped to 0 MPa operates the cauldron the discharge, of the material after the reaction is poured into 500 ml ice water to stirring crystallization, crude product obtained after filtering; Step three, acetone and ethanol to the in the second step of performing recrystallization states thickly, acetone/ethanol volume ratio is 2 : 1,105 C drying 0.5 hours to obtain the tetramethyl uric acid (1, 3, 7, 9-tetramethyl-urate) 13.44g, yield 75%, the quality of the uric acid tetramethyl-detection HPLC purity of not less than 95%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71.4% | at 84℃; under 3750.38 Torr; for 2.5h;Inert atmosphere; Autoclave; | step one, to 500 ml high-pressure reaction kettle adding 1.6mol sulfuric acid dimethyl ester and 0.16mol urate, after the airtight to the high-pressure reaction in cauldron sufficient argon to 0.5 MPa after emptying, continuous replacement after three in cauldron sufficient argon gas to the high-pressure reaction to the high-pressure reaction kettle pressure is 4 MPa, condensed water is opened, adjusting the stirring rate for 280rpm, the temperature of the high-pressure reactor to 180 C, thermal insulation reaction 2.5h; Step two, the step of condensing water flow is increased in a high-pressure reaction kettle of the insulation after the reaction temperature, high-pressure reaction kettle and slowly opening the air outlet valve to relieve pressure, to be high-pressure reactor pressure is dropped to 0 MPa operates the cauldron the discharge, of the material after the reaction is poured into 400 ml ice water to stirring crystallization, crude product obtained after filtering; Step three, the methylene chloride and methanol on in the second step of performing recrystallization states thickly, the volume of methylene chloride and methanol ratio of 7 : 1,105 C drying 0.5 hours to obtain the tetramethyl uric acid (1, 3, 7, 9-tetramethyl-urate) 25.6g, yield 71.4%, the quality of the uric acid tetramethyl-detection HPLC purity of not less than 95%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79.2% | at 190℃; under 3750.38 Torr; for 2.5h;Inert atmosphere; Autoclave; | step one, to 500 ml high-pressure reaction kettle adding 1.6mol N, N-dimethyl formamide dimethyl acetal and 0.16mol urate, after the airtight to the high-pressure reaction in cauldron sufficient nitrogen gas to 0.5 MPa after emptying, continuous replacement after three nitrogen in cauldron sufficient to the high-pressure reaction to the high-pressure reaction kettle pressure is 2 MPa, condensed water is opened, adjusting the stirring rate for 300rpm, the temperature of the high-pressure reactor to 190 C, thermal insulation reaction 2.5h; Step two, the step of condensing water flow is increased in a high-pressure reaction kettle of the insulation after the reaction temperature, high-pressure reaction kettle and slowly opening the air outlet valve to relieve pressure, to be high-pressure reactor pressure is dropped to 0 MPa operates the cauldron the discharge, of the material after the reaction is poured into 500 ml ice water to stirring crystallization, crude product obtained after filtering; Step three, the using methylene chloride and acetone in the second step of performing recrystallization states thickly, a ratio of the volume of methylene chloride and acetone 4 : 1,105 C drying 0.5 hours to obtain the tetramethyl uric acid (1, 3, 7, 9-tetramethyl-urate) 28.4g, yield 79.2%, the quality of the uric acid tetramethyl-detection HPLC purity of not less than 95%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85.9% | at 185℃; under 3750.38 Torr; for 5.0h;Inert atmosphere; Autoclave; | step one, to 500 ml high-pressure reaction kettle adding 0.8mol dimethyl carbonate and 0.16mol urate, after the airtight to the high-pressure reaction in cauldron sufficient nitrogen gas to 0.5 MPa after emptying, continuous replacement after three nitrogen in cauldron sufficient to the high-pressure reaction to the high-pressure reaction kettle pressure is 8 MPa, condensed water is opened, adjusting the stirring rate for 400rpm, the temperature of the high-pressure reactor to 185 C, thermal insulation reaction 5h; Step two, the step of condensing water flow is increased in a high-pressure reaction kettle of the insulation after the reaction temperature, high-pressure reaction kettle and slowly opening the air outlet valve to relieve pressure, to be high-pressure reactor pressure is dropped to 0 MPa operates the cauldron the discharge, of the material after the reaction is poured into 250 ml ice water to stirring crystallization, crude product obtained after filtering; Step three, the acetone and methanol on in the second step of performing recrystallization states thickly, the volume of acetone and methanol ratio of 3 : 1,105 C drying 0.5 hours to obtain the tetramethyl uric acid (1, 3, 7, 9-tetramethyl-urate) 30.8g, yield 85.9%, the quality of the uric acid tetramethyl-detection HPLC purity of not less than 95%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | at 115℃; under 3750.38 Torr; for 18.0h;Inert atmosphere; Autoclave; | step one, to 500 ml high-pressure reaction kettle adding 4mol trimethylchlorosilane and 0.16mol urate, after the airtight to the high-pressure reaction in cauldron sufficient nitrogen gas to 0.5 MPa after emptying, continuous replacement after three nitrogen in cauldron sufficient to the high-pressure reaction to the high-pressure reaction kettle pressure is 6 MPa, condensed water is opened, adjusting the stirring rate for 500rpm, the temperature of the high-pressure reactor to 115 C, thermal insulation reaction 18h; Step two, the step of condensing water flow is increased in a high-pressure reaction kettle of the insulation after the reaction temperature, high-pressure reaction kettle and slowly opening the air outlet valve to relieve pressure, to be high-pressure reactor pressure is dropped to 0 MPa operates the cauldron the discharge, of the material after the reaction is poured into the 1000 ml ice water to stirring crystallization, crude product obtained after filtering; Step three, with acetonitrile and ethanol to the second step of performing recrystallization states thickly, acetonitrile/ethanol volume ratio of 1 : 1,105 C drying 0.5 hours to obtain the tetramethyl uric acid (1, 3, 7, 9-tetramethyl-urate) 29.4g, yield 82.0%, the quality of the uric acid tetramethyl-detection HPLC purity of not less than 95% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81.5% | at 190℃; under 3750.38 Torr; for 8.0h;Inert atmosphere; Autoclave; | step one, to 500 ml high-pressure reaction kettle adding 3.2mol triflic acid methyl ester and 0.16mol urate, after the airtight to the high-pressure reaction in cauldron sufficient argon to 0.5 MPa after emptying, continuous replacement after three times of argon in cauldron sufficient to the high-pressure reaction to the high-pressure reaction kettle pressure is 3 MPa, condensed water is opened, adjusting the stirring rate for 1000rpm, the temperature of the high-pressure reactor to 190 C, thermal insulation reaction 8h; Step two, the step of condensing water flow is increased in a high-pressure reaction kettle of the insulation after the reaction temperature, high-pressure reaction kettle and slowly opening the air outlet valve to relieve pressure, to be high-pressure reactor pressure is dropped to 0 MPa operates the cauldron the discharge, of the material after the reaction is poured into 600 ml ice water to stirring crystallization, crude product obtained after filtering; Step three, using normal hexane and acetone states thickly the step b in the re-crystallization, the volume of acetone-hexane with a ratio of 1 : 1,105 C drying 0.5 hours to obtain the tetramethyl uric acid (1, 3, 7, 9-tetramethyl-urate) 29.2g, yield 81.5%, the quality of the uric acid tetramethyl-detection HPLC purity of not less than 95%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | at 220℃; under 3750.38 Torr; for 48.0h;Inert atmosphere; Autoclave; | step one, to 500 ml high-pressure reaction kettle adding 0.15mol the methyl formate and 0.1mol urate, after the airtight to the high-pressure reaction in cauldron sufficient argon to 0.5 MPa after emptying, continuous replacement after three times of argon in cauldron sufficient to the high-pressure reaction to the high-pressure reaction kettle pressure is 0.5 MPa, condensed water is opened, adjusting the stirring rate for 1800rpm, the temperature of the high-pressure reactor to 220 C, thermal insulation reaction 48h; Step two, the step of condensing water flow is increased in a high-pressure reaction kettle of the insulation after the reaction temperature, high-pressure reaction kettle and slowly opening the air outlet valve to relieve pressure, to be high-pressure reactor pressure is dropped to 0 MPa operates the cauldron the discharge, of the material after the reaction is poured into 500 ml ice water to stirring crystallization, crude product obtained after filtering; Step three, with acetonitrile and ethanol to the second step of performing recrystallization states thickly, acetonitrile/ethanol volume ratio of 1 : 1,105 C drying 0.5 hours to obtain the tetramethyl uric acid (1, 3, 7, 9-tetramethyl-urate) 17.92g, yield 80%, the quality of the uric acid tetramethyl-detection HPLC purity of not less than 95%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
44% | Stage #1: uric Acid With ammonium hydroxide; potassium hexacyanoferrate(III) In water at 0 - 20℃; for 6h; Stage #2: With 1,1'-carbonyldiimidazole In dimethyl sulfoxide at 20℃; for 72h; | 2.2.1. 1H,4H-3a,6a-(epiminomethanoimino)imidazo[4,5-d]imidazole-2,5,8(3H,6H)-trione (2) Uric acid 1 (16.8 g, 0.1 mol) was dissolved in H2O (100 mL) and concentrated aqueous ammonia (150 mL) at 0°C. To the suspension mixture, K3Fe(CN)6 152 g (0.4 mol) was added carefully. The reactionwas stirred at 0°C for 2 h before slowly warmed to room temperature and stirred for another 4 h. The reaction mixture was cooled to 0°C and filtered. The solid was washed with ice water to remove the rest K3Fe(CN)6. The filtration residue was dissolved in concentrated aqueous ammonia (50 mL) and stirred for 4 h. Thereaction mixture was filtered and the residue solid was washed with ice water and ethanol to give the colorless diaminoglycoluril intermediate [11] (8.6 g, 0.05 mol). Carbonyldiimidazole (4.86 g,0.03 mol) was added to diaminoglycoluril (8.6 g, 0.05 mol) in dry DMSO (150 mL) and stirred at room temperature for 72 h. White precipitation was formed by the addition of acetone (1500 mL). The precipitation was washed with methanol to give white solid compound2 (9.15 g, 44%). 1H NMR (DMSO-d6, 500 MHz), d: 8.04(s); 13CNMR (DMSO-d6, 125 MHz), d: 159.6, 85.2; IR (KBr, cm1), y: 3220,2830, 1748, 1524, 1470; Anal.calcd for C5H7N6O3: C 30.16, H 3.54, N42.20; found C 30.70, H 3.33, N 42.39. |
Tags: 69-93-2 synthesis path| 69-93-2 SDS| 69-93-2 COA| 69-93-2 purity| 69-93-2 application| 69-93-2 NMR| 69-93-2 COA| 69-93-2 structure
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