General Information of the Compound
Compound ID
CP0888733
Compound Name
5'-Phe-Floxuridine
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Structure
Formula
C18H20FN3O6
Molecular Weight
393.371
Canonical SMILES
N[C@@H](Cc1ccccc1)C(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O
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InChI
InChI=1S/C18H20FN3O6/c19-11-8-22(18(26)21-16(11)24)15-7-13(23)14(28-15)9-27-17(25)12(20)6-10-4-2-1-3-5-10/h1-5,8,12-15,23H,6-7,9,20H2,(H,21,24,26)/t12-,13-,14+,15+/m0/s1
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InChIKey
KRZLVZKHCSMHQZ-BYNSBNAKSA-N
Physicochemical Property
logP
-0.5627
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
136.64
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
28

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 46229576
ChEMBL ID
CHEMBL601287
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02186, Liver carboxylesterase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
Km = 460000 nM
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