General Information of the Compound
Compound ID
CP0774802
Compound Name
2-Ethoxymethyl-5-[6-(3-iodo-benzylamino)-purin-9-yl]-tetrahydro-furan-3,4-diol
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Structure
Formula
C19H22IN5O4
Molecular Weight
511.32
Canonical SMILES
CCOC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
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InChI
InChI=1S/C19H22IN5O4/c1-2-28-8-13-15(26)16(27)19(29-13)25-10-24-14-17(22-9-23-18(14)25)21-7-11-4-3-5-12(20)6-11/h3-6,9-10,13,15-16,19,26-27H,2,7-8H2,1H3,(H,21,22,23)/t13-,15-,16-,19-/m1/s1
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InChIKey
LETCMYXPSWWGKO-NVQRDWNXSA-N
Physicochemical Property
logP
1.6987
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
114.55
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
9
Complexity
29

"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: 10436397
SID: 15456215
ChEMBL ID
CHEMBL2113542
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 = 3.3 nM
   TI
   LI
   LO
   TS