General Information of the Compound
Compound ID
CP0487550
Compound Name
2-[(2R,3R,4S)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-N-methylacetamide
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Structure
Formula
C19H21IN6O4
Molecular Weight
524.319
Canonical SMILES
CNC(=O)C[C@H]1OC([C@@H](O)[C@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
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InChI
InChI=1S/C19H21IN6O4/c1-21-13(27)6-12-15(28)16(29)19(30-12)26-9-25-14-17(23-8-24-18(14)26)22-7-10-3-2-4-11(20)5-10/h2-5,8-9,12,15-16,19,28-29H,6-7H2,1H3,(H,21,27)(H,22,23,24)/t12-,15+,16+,19?/m1/s1
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InChIKey
SCMZRPGHDUTPBP-HWQOSGRBSA-N
Physicochemical Property
logP
0.7983
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
134.42
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
9
Complexity
30

"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: 46874524
ChEMBL ID
CHEMBL605054
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 = 1.1 nM
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