General Information of the Compound
Compound ID
CP0847368
Compound Name
2-(6-Amino-2-iodo-purin-9-yl)-5-isopropylsulfanylmethyl-tetrahydro-furan-3,4-diol
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Structure
Formula
C13H18IN5O3S
Molecular Weight
451.29
Canonical SMILES
CC(C)SC[C@H]1O[C@@H](n2cnc3c(N)nc(I)nc32)[C@H](O)[C@@H]1O
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InChI
InChI=1S/C13H18IN5O3S/c1-5(2)23-3-6-8(20)9(21)12(22-6)19-4-16-7-10(15)17-13(14)18-11(7)19/h4-6,8-9,12,20-21H,3H2,1-2H3,(H2,15,17,18)/t6-,8-,9-,12-/m1/s1
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InChIKey
WOXGODBYBFTUCN-WOUKDFQISA-N
Physicochemical Property
logP
0.7739
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
119.31
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
9
Complexity
23

"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: 11812423
SID: 16927439
ChEMBL ID
CHEMBL2113582
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 = 546 nM
   TI
   LI
   LO
   TS