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[ CAS No. 82410-32-0 ] {[proInfo.proName]}

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Chemical Structure| 82410-32-0
Chemical Structure| 82410-32-0
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Quality Control of [ 82410-32-0 ]

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Product Details of [ 82410-32-0 ]

CAS No. :82410-32-0 MDL No. :MFCD00870588
Formula : C9H13N5O4 Boiling Point : -
Linear Structure Formula :- InChI Key :IRSCQMHQWWYFCW-UHFFFAOYSA-N
M.W : 255.23 Pubchem ID :135398740
Synonyms :
BW 759;2'-Nor-2'-deoxyguanosine;2'-Nor-2'-deoxyguanosine, BW 759, Ganciclovir;RS-21592
Chemical Name :2-Amino-9-(((1,3-dihydroxypropan-2-yl)oxy)methyl)-1H-purin-6(9H)-one

Calculated chemistry of [ 82410-32-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.44
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 61.64
TPSA : 139.28 ?2

Pharmacokinetics

GI absorption : Low
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) : -9.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.16
Log Po/w (XLOGP3) : -1.66
Log Po/w (WLOGP) : -2.11
Log Po/w (MLOGP) : -1.48
Log Po/w (SILICOS-IT) : -1.0
Consensus Log Po/w : -1.22

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.42
Solubility : 97.8 mg/ml ; 0.383 mol/l
Class : Very soluble
Log S (Ali) : -0.75
Solubility : 45.0 mg/ml ; 0.176 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.75
Solubility : 45.7 mg/ml ; 0.179 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.61

Safety of [ 82410-32-0 ]

Signal Word:Danger Class:N/A
Precautionary Statements:P201-P202-P280-P308+P313-P405-P501 UN#:N/A
Hazard Statements:H340-H361 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 82410-32-0 ]

* 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.

  • Upstream synthesis route of [ 82410-32-0 ]
  • Downstream synthetic route of [ 82410-32-0 ]

[ 82410-32-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 2466-76-4 ]
  • [ 82410-32-0 ]
  • [ 88110-89-8 ]
YieldReaction ConditionsOperation in experiment
75.7%
Stage #1: With Trimethyl borate In toluene for 5 h; Reflux; Large scale
Stage #2: at 20℃; for 6 h; Large scale
Stage #3: at 0 - 20℃; for 2 h; Large scale		 500.0 g (1.96 mol, 1.0 eq) of ganciclovir, 244.4 g (2.35 mol, 1.2 eq) of trimethyl borate,7.5 kg of toluene was added to the reaction vessel, and heated to reflux for 5 hours. The TLC controlled raw material reaction was complete.The temperature was lowered to room temperature, 396.7 g (3.93 mol, 2.0 eq) of triethylamine was added, then 323.7 g (2.94 mol, 1.5 eq) of 1-acetylimidazole was added, and the mixture was stirred at room temperature for 6 hours.The ratio of monoacetyl ganciclovirand N,O-diacetyl ganciclovir in the HPLC was 94/4.The temperature was lowered to 0 to 10 ° C, 2.0 kg of methanol was added dropwise, and the mixture was stirred at room temperature for 2 hours, and the solvent was concentrated under reduced pressure.Add 3.0 kg of ethyl acetate, wash once with 500 g of water, layer, and extract the aqueous layer with 500 g of ethyl acetate.Concentration under reduced pressure, ethanol recrystallization to give colorless crystals 440.9 g, yield 75.7percent, purity 99.2percent,
75.7%
Stage #1: With Trimethyl borate In toluene for 5 h; Reflux
Stage #2: With triethylamine In toluene at 20℃; for 6 h;
Stage #3: With methanol In toluene at 0 - 20℃; for 2 h; 		500.0g (1.96mol, 1.0eq) of ganciclovir, 244. 4g of trimethyl borate (2·35mol, 1 · 2eq), 7.5kg of toluene were added to the reaction kettle, heated to reflux for 5 hours, controlled by TLC The reaction of the starting material was completed, and the temperature was lowered to room temperature. Triethylamine 396 · 7 g (3 · 93 mol, 2.0 eq) was added, then 1 - acetylimidazole 323 · 7 g (2 · 94 mol, 1.5 eq) was added, and stirred at room temperature for 6 hours, HPLC The ratio of controlled monoacetyl ganciclovir and N,0-diacetyl ganciclovir was 94/4, the temperature was lowered by 0~10 ° C, 2.0 kg of methanol was added dropwise, and the mixture was stirred at room temperature for 2 hours, and concentrated under reduced pressure. the solvent, ethyl acetate was added 3.0kg, 500g once with water, separated and the aqueous layer was extracted with 500g ethyl acetate, the organic layers were combined and concentrated under reduced pressure, and recrystallized from ethanol to give colorless crystals 440.9g, a yield of 75.7percent, Purity 99.2percent
75.7%
Stage #1: With Trimethyl borate In toluene for 5 h; Reflux
Stage #2: With triethylamine In toluene at 20℃; for 6 h;
Stage #3: With methanol In toluene at 0 - 20℃; for 2 h; 		500.0 g (1.96 mol, 1.0 eq) of ganciclovir, 244.4 g (2.35 mol, 1.2 eq) of trimethyl borate,7.5 kg of toluene was added to the reaction kettle.Heated to reflux for 5 hours,The TLC controlled raw material reaction is complete,Down to room temperature,396.7 g (3.93 mol, 2.0 eq) of triethylamine was added, followed by the addition of 1-acetylimidazole 323.7 g (2.94 mol, 1.5 eq).Stir at room temperature for 6 hours.The ratio of monoacetyl ganciclovir and N,O-diacetyl ganciclovir in the HPLC was 94/4, the temperature was lowered by 0-10 °C, 2.0 kg of methanol was added dropwise, and the dropping was completed.Stir at room temperature for 2 hours.The solvent was concentrated under reduced pressure, and 3.0 kg of ethyl acetate was added, washed once with 500 g of water, and layered.The aqueous layer was extracted with EtOAc (EtOAc).Recrystallization of ethanol gave 440.9 g of colorless crystals.The yield is 75.7percent, the purity is 99.2percent,
75.7%
Stage #1: With Trimethyl borate In toluene for 5 h; Reflux
Stage #2: With triethylamine In toluene at 20℃; for 6 h; 		500.0 g (1.96 mol, 1.0 eq) of ganciclovir, 244.4 g (2.35 mol, 1.2 eq) of trimethyl borate, 7.5 kg of toluene were added to the reaction kettle, and heated to reflux for 5 hours.The TLC controlled raw material reacted completely, dropped to room temperature, and added triethylamine.396.7 g (3.93 mol, 2.0 eq), then added 3-acetylimidazole 323.7 g (2.94 mol, 1.5 eq), stirred at room temperature for 6 hours, HPLC controlled monoacetyl ganciclovir and N, O-diacetyl The ratio of Lovi is 94/4, the temperature is lowered to 0-10 ° C, 2.0 kg of methanol is added dropwise, and the mixture is stirred at room temperature for 2 hours. The solvent is concentrated under reduced pressure. 3.0 kg of ethyl acetate is added, and once with 500 g of water, the layers are separated. The aqueous layer was extracted with 500 g of ethyl acetate and the organic layers were combined.Concentration under reduced pressure, ethanol recrystallization to give colorless crystals 440.9 g, yield 75.7percent, purity 99.2percent,

Reference： [1] Patent: CN108383840, 2018, A, . Location in patent: Paragraph 0033; 0034; 0043; 0045; 0050
[2] Patent: CN108503642, 2018, A, . Location in patent: Paragraph 0028-0034; 0039; 0040; 0042-0050; 0053; 0054
[3] Patent: CN108503641, 2018, A, . Location in patent: Paragraph 0030; 0031; 0033; 0034; 0040-0051; 0054; 0055
[4] Patent: CN108409739, 2018, A, . Location in patent: Paragraph 0033; 0034; 0043; 0045; 0050
  • 2
  • [ 108-05-4 ]
  • [ 82410-32-0 ]
  • [ 88110-89-8 ]
YieldReaction ConditionsOperation in experiment
75.2%
Stage #1: With triethyl borate In 2-methyltetrahydrofuran for 3 h; Reflux; Large scale
Stage #2: at 20℃; for 6 h; Large scale
Stage #3: at 0 - 20℃; for 3 h; Large scale		 500.0 g (1.96 mol, 1.0 eq) of ganciclovir, 314.7 g (2.15 mol, 1.1 eq) of triethyl borate,5.0 kg of 2-methyltetrahydrofuran was added to the reaction vessel, and heated to reflux for 3 hours.The TLC controlled raw material reacted completely to room temperature.595.0 g (5.88 mol, 3.0 eq) of triethylamine was added, and then 421.8 g (4.9 mol, 2.5 eq) of vinyl acetate was added, and the mixture was stirred at room temperature for 6 hours.The ratio of monoacetyl ganciclovirand N,O-diacetyl ganciclovir in the HPLC was 93/5, and the temperature was lowered by 0-10 °C.2.0 kg of ethanol was added dropwise, and the mixture was stirred at room temperature for 3 hours, and the solvent was concentrated under reduced pressure.It was washed once with 500 g of water, and the layers were separated.The ethanol was recrystallized to obtain 438.0 g of colorless crystals, the yield was 75.2percent, and the purity was 99.1percent.
75.2%
Stage #1: With triethyl borate In 2-methyltetrahydrofuran for 3 h; Reflux
Stage #2: With triethylamine In 2-methyltetrahydrofuran at 20℃; for 6 h;
Stage #3: With ethanol In 2-methyltetrahydrofuran at 0 - 20℃; for 2 h; 		500.0g (1.96mol, 1.0eq) of ganciclovir, triethyl borate 314·7g (2·15mol, 1 · leq), 5.0kg of 2-methyltetrahydrofuran was added to the reaction kettle and heated to reflux for 3 hours. The TLC controlled material was completely reacted and cooled to room temperature. Triethylamine 595, 0 g (5.88 mol, 3 · Oeq) was added, then 421,8 g (4.9 mol, 2.5 eq) of vinyl acetate was added, and stirred at room temperature for 6 hours. The ratio of monoacetyl ganciclovir and N,0-diacetyl ganciclovir was 93/5, the temperature was lowered to 0~10 °C, 2.0kg of ethanol was added dropwise, and the mixture was stirred at room temperature for 3 hours, and concentrated under reduced pressure. The solvent ethyl acetate was added 3.0kg, once, partitioned with 500g water, 500g aqueous layer was extracted with ethyl acetate, the organic layers were combined and concentrated under reduced pressure, and recrystallized from ethanol to give colorless crystals 438.0g, 75.2percent yield, purity 99.1percent
75.2%
Stage #1: With triethyl borate In 2-methyltetrahydrofuran for 3 h; Reflux
Stage #2: With triethylamine In tetrahydrofuran at 20℃; for 6 h;
Stage #3: With ethanol In tetrahydrofuran at 0 - 20℃; for 3 h; 		500.0 g (1.96 mol, 1.0 eq) of ganciclovir, 314.7 g (2.15 mol, 1.1 eq) of triethyl borate,5.0 kg of 2-methyltetrahydrofuran was added to the reaction kettle.Heat to reflux for 3 hours,The TLC controlled raw material reacted completely to room temperature.595.0 g (5.88 mol, 3.0 eq) of triethylamine was added, followed by the addition of 421.8 g (4.9 mol, 2.5 eq) of vinyl acetate.Stir at room temperature for 6 hours.The ratio of monoacetyl ganciclovir and N,O-diacetyl ganciclovir in the HPLC was 93/5.Cool down 0~10 °C,Add 2.0kg of ethanol,After the dropwise addition, stir at room temperature for 3 hours.The solvent was concentrated under reduced pressure.Add 3.0 kg of ethyl acetate,It was washed once with 500 g of water, and the layers were separated.Recrystallization of ethanol gave 438.0 g of colorless crystals.The yield is 75.2percent, the purity is 99.1percent
75.2%
Stage #1: With triethyl borate In 2-methyltetrahydrofuran for 3 h; Reflux
Stage #2: With triethylamine In 2-methyltetrahydrofuran at 20℃; for 6 h; 		500.0 g (1.96 mol, 1.0 eq) of ganciclovir, 314.7 g (2.15 mol, 1.1 eq) of triethyl borate, 5.0 kg of 2-methyltetrahydrofuran were added to the reaction kettle, and heated to reflux for 3 hours.The TLC controlled raw material reacted completely to room temperature.Add 595.0 g (5.88 mol, 3.0 eq) of triethylamine, then add 421.8 g (4.9 mol, 2.5 eq) of vinyl acetate, stir at room temperature for 6 hours, and control the monoacetyl ganciclovir and N, O-diacetyl in HPLC. The ratio of ciclovir was 93/5, the temperature was lowered by 0 to 10 ° C, 2.0 kg of ethanol was added dropwise, and the mixture was stirred at room temperature for 3 hours. The solvent was concentrated under reduced pressure. 3.0 kg of ethyl acetate was added and washed once with 500 g of water.The layers were separated, and the aqueous layer was evaporated.The ethanol was recrystallized to obtain 438.0 g of colorless crystals, yield 75.2percent.Purity 99.1percent,

Reference： [1] Patent: CN108383840, 2018, A, . Location in patent: Paragraph 0029; 0035; 0036; 0038; 0052
[2] Patent: CN108503642, 2018, A, . Location in patent: Paragraph 0028-0031; 0035-0040; 0046; 0047; 0051-0054
[3] Patent: CN108503641, 2018, A, . Location in patent: Paragraph 0028-0031; 0036-0039; 0047; 0048; 0052-0055
[4] Patent: CN108409739, 2018, A, . Location in patent: Paragraph 0029; 0035; 0036; 0038; 0052
  • 3
  • [ 1445-45-0 ]
  • [ 82410-32-0 ]
  • [ 88110-89-8 ]
Reference： [1] Magnetic Resonance in Chemistry, 2000, vol. 38, # 8, p. 696 - 700
  • 4
  • [ 1445-45-0 ]
  • [ 82410-32-0 ]
  • [ 88110-89-8 ]
Reference： [1] Nucleosides and Nucleotides, 1994, vol. 13, # 4, p. 903 - 913
  • 5
  • [ 82410-32-0 ]
  • [ 88110-89-8 ]
Reference： [1] Synthetic Communications, 2013, vol. 43, # 13, p. 1751 - 1758
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