General Information of the Compound
Compound ID
CP0498528
Compound Name
(3S,4R,5R)-2-[2-chloro-6-[(3-methoxyphenyl)methylamino]purin-9-yl]-5-(1,2-oxazol-3-yl)oxolane-3,4-diol
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Structure
Formula
C20H19ClN6O5
Molecular Weight
458.862
Canonical SMILES
COc1cccc(CNc2nc(Cl)nc3n(cnc23)C2O[C@@H]([C@H](O)[C@@H]2O)c2ccon2)c1
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InChI
InChI=1S/C20H19ClN6O5/c1-30-11-4-2-3-10(7-11)8-22-17-13-18(25-20(21)24-17)27(9-23-13)19-15(29)14(28)16(32-19)12-5-6-31-26-12/h2-7,9,14-16,19,28-29H,8H2,1H3,(H,22,24,25)/t14-,15+,16-,19?/m1/s1
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InChIKey
STCNICLTUMOWJH-ONXYJPLBSA-N
Physicochemical Property
logP
2.0803
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
140.58
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
11
Complexity
32

"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: 46874439
ChEMBL ID
CHEMBL604636
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 = 31 nM
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