General Information of the Compound
| Compound ID |
CP0378001
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2-chloropurin-9-yl)-3,4-dihydroxytetrahydrothiphene-2-carboxylic acid methyl amide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C11H13ClN6O3S
|
||||||||||||||||||
| Molecular Weight |
344.784
|
||||||||||||||||||
| Canonical SMILES |
CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(Cl)nc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C11H13ClN6O3S/c1-14-9(21)6-4(19)5(20)10(22-6)18-2-15-3-7(13)16-11(12)17-8(3)18/h2,4-6,10,19-20H,1H3,(H,14,21)(H2,13,16,17)/t4-,5+,6-,10+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JPMMQQWPKSNQLI-LKCKTBJASA-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: PT01717, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3