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[ CAS No. 2341-22-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2341-22-2
Chemical Structure| 2341-22-2
Structure of 2341-22-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2341-22-2 ]

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Product Details of [ 2341-22-2 ]

CAS No. :2341-22-2 MDL No. :MFCD00210953
Formula : C9H12FN3O5 Boiling Point : -
Linear Structure Formula :- InChI Key :STRZQWQNZQMHQR-UAKXSSHOSA-N
M.W : 261.21 Pubchem ID :16861
Synonyms :
Chemical Name :4-Amino-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-fluoropyrimidin-2(1H)-one

Calculated chemistry of [ 2341-22-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 2
Num. H-bond acceptors : 7.0
Num. H-bond donors : 4.0
Molar Refractivity : 55.81
TPSA : 130.83 ?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) : -9.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.18
Log Po/w (XLOGP3) : -2.07
Log Po/w (WLOGP) : -2.32
Log Po/w (MLOGP) : -1.87
Log Po/w (SILICOS-IT) : -1.81
Consensus Log Po/w : -1.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.27
Solubility : 140.0 mg/ml ; 0.537 mol/l
Class : Very soluble
Log S (Ali) : -0.15
Solubility : 185.0 mg/ml ; 0.707 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.73
Solubility : 1420.0 mg/ml ; 5.42 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.97

Safety of [ 2341-22-2 ]

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

Application In Synthesis of [ 2341-22-2 ]

* 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 [ 2341-22-2 ]

[ 2341-22-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 6404-26-8 ]
  • [ 2341-22-2 ]
  • t-butyl (6-acetamido-1-((1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl)amino)-1-oxohexan-2-yl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; for 18h; A mixture of 5-fluorocytidine, N-a-(t- butoxycarbonyl) -Nu-epsilon-acetyl-L-lysine (Boc-Lys (Ac) -OH) , l-ethyl-3- (3- dimethylaminoproryl) carbodiimide hydorochloride (EDC-HC1) , 1- hydorxybenzotriazole (HOBt) , and Nu,Nu-diisopropylethylamine were stirred in DMF (dimethylformamide) for 18 h. Water was then added and the organic soluble part was extracted with methylene chloride. Then the compound was purified by silica gel column chromatography using 5-10 % MeOH in methylene chloride and dried to give Boc-Lys (Ac) -5- fluorocytidine.
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; for 18h; t-butyl (6-acetamido-1-((1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl)amino)-1-oxohexan-2-yl)carbamate (Boc-Lys(Ac)-5-fluorocytidine): A mixture of 30 5-fluorocytidine, 31 N-alpha-(t-butoxycarbonyl)-N-epsilon-acetyl-L-lysine (<strong>[6404-26-8]Boc-Lys(Ac)-OH</strong>), 32 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride (EDC.HCl), 33 1-hydroxybenzotriazole (HOBt), and 34 N,N-diisopropylethylamine were stirred in 19 DMF (dimethylformamide) for 18 h. Water was then added and the organic soluble part was extracted with methylene chloride. Then the compound was purified by silica gel column chromatography using 5-10% 21 MeOH in 35 methylene chloride and dried to give 28 Boc-Lys(Ac)-5-fluorocytidine
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