General Information of the Compound
| Compound ID |
CP0454468
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2R,3R,4S,5R)-2-[2-(3,5-dimethylphenyl)-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]oxolane-3,4-diol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H33N7O4
|
||||||||||||||||||
| Molecular Weight |
519.606
|
||||||||||||||||||
| Canonical SMILES |
Cc1cc(C)n(C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N[C@@H]4CCOC4)nc(nc23)-c2cc(C)cc(C)c2)n1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H33N7O4/c1-14-7-15(2)9-18(8-14)24-30-25(29-19-5-6-37-12-19)21-26(31-24)33(13-28-21)27-23(36)22(35)20(38-27)11-34-17(4)10-16(3)32-34/h7-10,13,19-20,22-23,27,35-36H,5-6,11-12H2,1-4H3,(H,29,30,31)/t19-,20-,22-,23-,27-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CWUDAMBCZRRAOY-MCALZIHLSA-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