General Information of the Compound
Compound ID
CP0559862
Compound Name
(2R,3R,4S,5S)-2-(2-Chloro-6-methoxyamino-purin-9-yl)-5-chloromethyl-tetrahydro-furan-3,4-diol
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Structure
Formula
C11H13Cl2N5O4
Molecular Weight
350.162
Canonical SMILES
CONc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O
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InChI
InChI=1S/C11H13Cl2N5O4/c1-21-17-8-5-9(16-11(13)15-8)18(3-14-5)10-7(20)6(19)4(2-12)22-10/h3-4,6-7,10,19-20H,2H2,1H3,(H,15,16,17)/t4-,6-,7-,10-/m1/s1
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InChIKey
ZUIVWUJDCHSHER-KQYNXXCUSA-N
Physicochemical Property
logP
0.311
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
114.55
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
9
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: 10066439
SID: 15051532
ChEMBL ID
CHEMBL301169
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 = 26 nM
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   LI
   LO
   TS