General Information of the Compound
Compound ID
CP0428945
Compound Name
ethyl 3-[3-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propanoate
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Structure
Formula
C15H21N5O6
Molecular Weight
367.362
Canonical SMILES
CCOC(=O)CCn1c(=O)c(C)cn(C2CC(N=[N+]=[N-])C(CO)O2)c1=O
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InChI
InChI=1S/C15H21N5O6/c1-3-25-13(22)4-5-19-14(23)9(2)7-20(15(19)24)12-6-10(17-18-16)11(8-21)26-12/h7,10-12,21H,3-6,8H2,1-2H3
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InChIKey
DPBMSGQYTGKICH-UHFFFAOYSA-N
Physicochemical Property
logP
0.23032
Rotatable Bonds
7
Heavy Atom Count
26
Polar Areas
148.52
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Complexity
26

"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: 44300785
ChEMBL ID
CHEMBL56328
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: PT00005, Reverse transcriptase/RNaseH
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000407 CEM-SS Homo sapiens (Human)  1
1
EC50 = 800 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000247 MT-4 Homo sapiens (Human)  1
1
CC50 > 100000 nM
   TI
   LI
   LO
   TS