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[ CAS No. 106941-25-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 106941-25-7
Chemical Structure| 106941-25-7
Structure of 106941-25-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 106941-25-7 ]

CAS No. :106941-25-7 MDL No. :MFCD00866943
Formula : C8H12N5O4P Boiling Point : -
Linear Structure Formula :- InChI Key :SUPKOOSCJHTBAH-UHFFFAOYSA-N
M.W : 273.19 Pubchem ID :60172
Synonyms :
GS-0393;PMEA
Chemical Name :((2-(6-Amino-9H-purin-9-yl)ethoxy)methyl)phosphonic acid

Calculated chemistry of [ 106941-25-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.38
Num. rotatable bonds : 5
Num. H-bond acceptors : 7.0
Num. H-bond donors : 3.0
Molar Refractivity : 62.68
TPSA : 146.19 ?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) : -9.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.09
Log Po/w (XLOGP3) : -2.03
Log Po/w (WLOGP) : -0.43
Log Po/w (MLOGP) : -1.8
Log Po/w (SILICOS-IT) : -2.08
Consensus Log Po/w : -1.29

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.29
Solubility : 139.0 mg/ml ; 0.507 mol/l
Class : Very soluble
Log S (Ali) : -0.51
Solubility : 83.5 mg/ml ; 0.306 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.81
Solubility : 42.8 mg/ml ; 0.157 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.87

Safety of [ 106941-25-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310+P330-P405-P501 UN#:2811
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 106941-25-7 ]

* 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.

  • Downstream synthetic route of [ 106941-25-7 ]

[ 106941-25-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 23377-40-4 ]
  • [ 106941-25-7 ]
  • 3-(hexadecyloxy)propyl hydrogen [2-(adenin-9-yl)ethoxy]methylphosphonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine; dicyclohexyl-carbodiimide; for 18h;Heating / reflux; To a mixture of adefovir (1.36 g, 5 mmol) and 3-hexadecyloxy-l-propanol (1.8 g, 6 nunol) in dry pyridine was added DCC (2.06 g, 10 mmol). The mixture was heated to reflux and stirred 18 h then cooled and filtered. The filtrate was concentrated under reduced pressure and the residue was applied to a short column of silica gel. Elution of the column with 9:1 dichloromethane/methanol yielded hexadecyloxypropyl-adefovir (HDP-ADV) as a white powder.
With pyridine; dicyclohexyl-carbodiimide; for 18h;Heating / reflux; [0104] To a mixture of adefovir (1.36 g, 5 mmol) and <strong>[23377-40-4]3-hexadecyloxy-1-propanol</strong> (1.8 g, 6 mmol) in dry pyridine was added DCC (2.06 g, 10 mmol). The mixture was heated to reflux and stirred 18 h then cooled and filtered. The filtrate was concentrated under reduced pressure and the residue was applied to a short column of silica gel. Elution of the column with 9:1 dichloromethane/methanol yielded hexadecyloxypropyl-adefovir (HDP-ADV) as a white powder.
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