General Information of the Compound
Compound ID
CP0515798
Compound Name
(2R,3R,4S,5R)-2-(7-amino-5-nitroimidazo[4,5-b]pyridin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
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Structure
Formula
C11H13N5O6
Molecular Weight
311.254
Canonical SMILES
Nc1cc(nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[N+]([O-])=O
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InChI
InChI=1S/C11H13N5O6/c12-4-1-6(16(20)21)14-10-7(4)13-3-15(10)11-9(19)8(18)5(2-17)22-11/h1,3,5,8-9,11,17-19H,2H2,(H2,12,14)/t5-,8-,9-,11-/m1/s1
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InChIKey
PUPNADBYINJVTB-MGUDNFKCSA-N
Physicochemical Property
logP
-1.4668
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
169.79
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
10
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: 71461669
ChEMBL ID
CHEMBL2113502
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: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 216 nM
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