General Information of the Compound
Compound ID
CP0673433
Compound Name
((2R,3S,5R)-3-hydroxy-5-(5-(hydroxymethyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl phosphate
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Synonyms
5-Hydroxymethyluridine-2'-Deoxy-5'-Monophosphate
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Structure
Formula
C10H15N2O9P
Molecular Weight
338.209
Canonical SMILES
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1CO
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InChI
InChI=1S/C10H15N2O9P/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(21-8)4-20-22(17,18)19/h2,6-8,13-14H,1,3-4H2,(H,11,15,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
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InChIKey
WEBVWKFGRVLCNS-XLPZGREQSA-N
Physicochemical Property
logP
-2.2134
Rotatable Bonds
5
Heavy Atom Count
22
Polar Areas
171.31
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
8
Complexity
22

"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: 447206
ChEMBL ID
CHEMBL1160818
DrugBank ID
DB03846
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 = 900 nM
   TI
   LI
   LO
   TS
2
Ki = 3700 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 5-Hydroxymethyluridine-2'-Deoxy-5'-Monophosphate )
Drug Name 5-Hydroxymethyluridine-2'-Deoxy-5'-Monophosphate
Target(s)
Mycobacterium Thymidine monophosphate kinase (MycB tmk)
Inhibitor