General Information of the Compound
Compound ID
CP0097715
Compound Name
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
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Structure
Formula
C10H13FN2O5
Molecular Weight
260.221
Canonical SMILES
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
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InChI
InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,9-/m1/s1
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InChIKey
GBBJCSTXCAQSSJ-JVZYCSMKSA-N
CAS
69256-17-3
Physicochemical Property
logP
-1.56628
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
104.55
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
18

"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: 72327
SID: 12012917
ChEMBL ID
CHEMBL475717
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: PT01138, Thymidine kinase, cytosolic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000057 Vero Chlorocebus sabaeus (Green monkey)  1
1
Km = 60000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 180 nM
2 Ki = 1400 nM