General Information of the Compound
| Compound ID |
CP0399473
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-(2-pyridin-3-ylethynyl)purin-9-yl]oxolane-3,4-diol
Show/Hide
|
||||||||||||||||||
| Synonyms |
CHEMBL223328
N6-methoxy-2-[(3-pyridinyl)ethynyl]-adenosine
SCHEMBL4384438
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C18H18N6O5
|
||||||||||||||||||
| Molecular Weight |
398.379
|
||||||||||||||||||
| Canonical SMILES |
CONc1nc(nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C#Cc1cccnc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C18H18N6O5/c1-28-23-16-13-17(22-12(21-16)5-4-10-3-2-6-19-7-10)24(9-20-13)18-15(27)14(26)11(8-25)29-18/h2-3,6-7,9,11,14-15,18,25-27H,8H2,1H3,(H,21,22,23)/t11-,14-,15-,18-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XQAKVNKMDSEKNH-XKLVTHTNSA-N
|
||||||||||||||||||
| Physicochemical Property |
"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). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
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: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3
Clinical Information about the Compound