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[ CAS No. 69123-94-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 69123-94-0
Chemical Structure| 69123-94-0
Structure of 69123-94-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 69123-94-0 ]

CAS No. :69123-94-0 MDL No. :MFCD00870798
Formula : C9H11FN2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :UIYWFOZZIZEEKJ-PXBUCIJWSA-N
M.W : 246.19 Pubchem ID :3007908
Synonyms :
Chemical Name :1-((2R,3S,4R,5R)-3-Fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

Calculated chemistry of [ 69123-94-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 53.16
TPSA : 104.55 Ų

Pharmacokinetics

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) : -8.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.05
Log Po/w (XLOGP3) : -0.95
Log Po/w (WLOGP) : -1.78
Log Po/w (MLOGP) : -1.3
Log Po/w (SILICOS-IT) : -0.49
Consensus Log Po/w : -0.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.9
Solubility : 31.2 mg/ml ; 0.127 mol/l
Class : Very soluble
Log S (Ali) : -0.76
Solubility : 42.7 mg/ml ; 0.173 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.11
Solubility : 192.0 mg/ml ; 0.778 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.79

Safety of [ 69123-94-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 69123-94-0 ]

* 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 [ 69123-94-0 ]
  • Downstream synthetic route of [ 69123-94-0 ]

[ 69123-94-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1839-18-5 ]
  • [ 69123-94-0 ]
  • [ 123318-82-1 ]
Reference: [1] Patent: US2016/76070, 2016, A1, . Location in patent: Paragraph 0226
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