General Information of the Compound
| Compound ID |
CP0376069
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3-hydroxy-3-(3-nitrophenyl)prop-1-ynyl)-9H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C23H25N7O7
|
||||||||||||||||||
| Molecular Weight |
511.495
|
||||||||||||||||||
| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1cccc(c1)[N+]([O-])=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C23H25N7O7/c1-3-24-20-16-21(29(11-26-16)23-18(33)17(32)19(37-23)22(34)25-4-2)28-15(27-20)9-8-14(31)12-6-5-7-13(10-12)30(35)36/h5-7,10-11,14,17-19,23,31-33H,3-4H2,1-2H3,(H,25,34)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LEVYHWDETTZZKX-PCUSSDDASA-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