General Information of the Compound
Compound ID
CP0878828
Compound Name
(2R,3R,4S,5S)-2-(6-amino-2-iodo-9H-purin-9-yl)-5-(methylthiomethyl)tetrahydrofuran-3,4-diol
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Structure
Formula
C11H14IN5O3S
Molecular Weight
423.236
Canonical SMILES
CSC[C@H]1O[C@@H](n2cnc3c(N)nc(I)nc32)[C@H](O)[C@@H]1O
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InChI
InChI=1S/C11H14IN5O3S/c1-21-2-4-6(18)7(19)10(20-4)17-3-14-5-8(13)15-11(12)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H2,13,15,16)/t4-,6-,7-,10-/m1/s1
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InChIKey
PAXFOAXYSPIKAQ-KQYNXXCUSA-N
Physicochemical Property
logP
-0.0047
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
119.31
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
9
Complexity
21

"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: 11826007
SID: 16942673
ChEMBL ID
CHEMBL2113602
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 = 257 nM
   TI
   LI
   LO
   TS