General Information of the Compound
Compound ID
CP0723209
Compound Name
1-(beta-D-2-Deoxyribofuranosyl)-4-hydroxyaminopyrimidin-2(1H)-one 5'-monophosphate
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Structure
Formula
C9H14N3O8P
Molecular Weight
323.198
Canonical SMILES
O=c1nc(NO)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
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InChI
InChI=1S/C9H14N3O8P/c13-5-3-8(20-6(5)4-19-21(16,17)18)12-2-1-7(11-15)10-9(12)14/h1-2,5-6,8,13,15H,3-4H2,(H,10,11,14)(H2,16,17,18)/t5-,6+,8+/m0/s1
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InChIKey
YKOWBJJOJNGCAD-SHYZEUOFSA-N
CAS
2277-58-9
Physicochemical Property
logP
-1.1979
Rotatable Bonds
5
Heavy Atom Count
21
Polar Areas
163.37
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
9
Complexity
21

"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: 159652
SID: 15024871
ChEMBL ID
CHEMBL1161227
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: PT01883, Thymidylate synthase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000266 L1210 Mus musculus (Mouse)  2
1
Ki = 1700 nM
   TI
   LI
   LO
   TS
2
Ki = 9300 nM
   TI
   LI
   LO
   TS