General Information of the Compound
| Compound ID |
CP0139869
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1S,2R,3S,4R,5S)-1-(chloromethyl)-4-[6-[di(cyclobutyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H28ClN5O2
|
||||||||||||||||||
| Molecular Weight |
417.941
|
||||||||||||||||||
| Canonical SMILES |
O[C@@H]1[C@H](O)[C@]2(CCl)C[C@@H]2[C@H]1n1cnc2c(NC(C3CCC3)C3CCC3)ncnc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H28ClN5O2/c22-8-21-7-13(21)16(17(28)18(21)29)27-10-25-15-19(23-9-24-20(15)27)26-14(11-3-1-4-11)12-5-2-6-12/h9-14,16-18,28-29H,1-8H2,(H,23,24,26)/t13-,16-,17+,18+,21+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KVDBXTJKVCKWRR-UZXPACTOSA-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: PT05020, Adenosine receptor A1
Protein ID: PT00840, Adenosine receptor A1
Protein ID: PT05025, Adenosine receptor A3