General Information of the Compound
| Compound ID |
CP0442072
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[(4-fuorophenyl)ethynyl]-N6-methoxy-5'-N-ethylcarboxamidoadenosine
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H21FN6O5
|
||||||||||||||||||
| Molecular Weight |
456.434
|
||||||||||||||||||
| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NOC)nc(nc12)C#Cc1ccc(F)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H21FN6O5/c1-3-23-20(31)17-15(29)16(30)21(33-17)28-10-24-14-18(27-32-2)25-13(26-19(14)28)9-6-11-4-7-12(22)8-5-11/h4-5,7-8,10,15-17,21,29-30H,3H2,1-2H3,(H,23,31)(H,25,26,27)/t15-,16+,17-,21+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
AHXLSRFNPIOZKZ-GRXQJBFDSA-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