General Information of the Compound
| Compound ID |
CP0455649
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S,3S,4R,5R)-5-(2-chloro-6-(cyclopentylamino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyl-tetrahydrothiophene-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C16H21ClN6O3S
|
||||||||||||||||||
| Molecular Weight |
412.903
|
||||||||||||||||||
| Canonical SMILES |
CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C16H21ClN6O3S/c1-18-14(26)11-9(24)10(25)15(27-11)23-6-19-8-12(20-7-4-2-3-5-7)21-16(17)22-13(8)23/h6-7,9-11,15,24-25H,2-5H2,1H3,(H,18,26)(H,20,21,22)/t9-,10+,11-,15+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RNMMGHXJZWZLKG-BQVMBELUSA-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