General Information of the Compound
| Compound ID |
CP0437158
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(3,5-dimethylphenyl)purin-9-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]oxolane-3,4-diol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C28H35N7O3
|
||||||||||||||||||
| Molecular Weight |
517.634
|
||||||||||||||||||
| Canonical SMILES |
Cc1cc(C)n(C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(NC4CCCC4)nc(nc23)-c2cc(C)cc(C)c2)n1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H35N7O3/c1-15-9-16(2)11-19(10-15)25-31-26(30-20-7-5-6-8-20)22-27(32-25)34(14-29-22)28-24(37)23(36)21(38-28)13-35-18(4)12-17(3)33-35/h9-12,14,20-21,23-24,28,36-37H,5-8,13H2,1-4H3,(H,30,31,32)/t21-,23-,24-,28-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JTOBORUICCTILQ-WBMMKZCBSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3