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Name | 7-(2-Chloroethyl)theophylline |
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Molecular formula | C9H11ClN4O2 |
IUPAC name | 7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione |
Molecular weight | 242.663 |
Hydrogen bond acceptor | 3 |
Hydrogen bond donor | 0 |
XlogP | 0.1 |
Synonyms | NSC 337614 SpecPlus_000791 4-26-00-02346 (Beilstein Handbook Reference) Theophylline, 7-(2-chloroethyl)- 7-(2-Chloroethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione [ Show all ] |
Inchi Key | QCIARNIKNKKHFH-UHFFFAOYSA-N |
Inchi ID | InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3 |
PubChem CID | 1882 |
ChEMBL | CHEMBL23903 |
IUPHAR | N/A |
BindingDB | 50025584 |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand satisfies Lipinski's rule of five. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
274832 | Adenosine receptor A1 | P25099 | Adora1 | Rattus norvegicus (Rat) | 326 |
274830 | Adenosine receptor A2a | P30543 | Adora2a | Rattus norvegicus (Rat) | 410 |
274834 | Adenosine receptor A2a | P46616 | ADORA2A | Cavia porcellus (Guinea pig) | 409 |
556541 | Adenosine receptor A2a | P29274 | ADORA2A | Homo sapiens (Human) | 412 |
274831 | Adenosine receptor A2b | P29276 | Adora2b | Rattus norvegicus (Rat) | 332 |
274833 | Adenosine receptor A2b | P29275 | ADORA2B | Homo sapiens (Human) | 332 |
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