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[ CAS No. 69256-17-3 ] {[proInfo.proName]}

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Chemical Structure| 69256-17-3
Chemical Structure| 69256-17-3
Structure of 69256-17-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 69256-17-3 ]

CAS No. :69256-17-3 MDL No. :MFCD00870799
Formula : C10H13FN2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :GBBJCSTXCAQSSJ-JVZYCSMKSA-N
M.W : 260.22 Pubchem ID :72327
Synonyms :
Chemical Name :1-((2R,3S,4R,5R)-3-Fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

Calculated chemistry of [ 69256-17-3 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.6
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 58.12
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) : -8.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : -0.86
Log Po/w (WLOGP) : -1.47
Log Po/w (MLOGP) : -1.0
Log Po/w (SILICOS-IT) : -0.03
Consensus Log Po/w : -0.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.03
Solubility : 24.5 mg/ml ; 0.0941 mol/l
Class : Very soluble
Log S (Ali) : -0.85
Solubility : 36.4 mg/ml ; 0.14 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.49
Solubility : 83.4 mg/ml ; 0.321 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.95

Safety of [ 69256-17-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 69256-17-3 ]

* 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 [ 69256-17-3 ]
  • Downstream synthetic route of [ 69256-17-3 ]

[ 69256-17-3 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 97614-47-6 ]
  • [ 69256-17-3 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 2, p. 404 - 407
[2] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 14, p. 4053 - 4056
[3] Journal of Organic Chemistry, 1988, vol. 53, p. 85 - 88
[4] ChemBioChem, 2012, vol. 13, # 9, p. 1338 - 1348
  • 2
  • [ 69124-04-5 ]
  • [ 69256-17-3 ]
Reference: [1] Patent: US4211773, 1980, A,
[2] Patent: US4594339, 1986, A,
  • 3
  • [ 97614-43-2 ]
  • [ 69256-17-3 ]
Reference: [1] Nucleosides, nucleotides and nucleic acids, 2003, vol. 22, # 5-8, p. 1343 - 1346
[2] Journal of Organic Chemistry, 1988, vol. 53, p. 85 - 88
[3] Organic Letters, 2017, vol. 19, # 2, p. 404 - 407
  • 4
  • [ 65-71-4 ]
  • [ 69256-17-3 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, p. 85 - 88
[2] Organic Letters, 2017, vol. 19, # 2, p. 404 - 407
  • 5
  • [ 554-01-8 ]
  • [ 69256-17-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1983, vol. 26, # 2, p. 152 - 156
  • 6
  • [ 56632-81-6 ]
  • [ 69256-17-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1983, vol. 26, # 2, p. 152 - 156
  • 7
  • [ 84025-00-3 ]
  • [ 69256-17-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1983, vol. 26, # 2, p. 152 - 156
  • 8
  • [ 83966-95-4 ]
  • [ 69256-17-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1983, vol. 26, # 2, p. 152 - 156
  • 9
  • [ 97614-47-6 ]
  • [ 97672-34-9 ]
  • [ 69256-17-3 ]
Reference: [1] Journal of Organic Chemistry, 1985, vol. 50, # 19, p. 3644 - 3647
[2] Journal of Organic Chemistry, 1985, vol. 50, # 19, p. 3644 - 3647
  • 10
  • [ 7288-28-0 ]
  • [ 69256-17-3 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2003, vol. 46, # 4, p. 285 - 289
[2] Journal of Organic Chemistry, 1988, vol. 53, p. 85 - 88
  • 11
  • [ 78636-53-0 ]
  • [ 69256-17-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1983, vol. 26, # 2, p. 152 - 156
  • 12
  • [ 22224-41-5 ]
  • [ 69256-17-3 ]
Reference: [1] Nucleosides, nucleotides and nucleic acids, 2003, vol. 22, # 5-8, p. 1343 - 1346
  • 13
  • [ 97614-44-3 ]
  • [ 69256-17-3 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, p. 85 - 88
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