2-[6-(cyclopentylamino)-9H-purin-9-yl]-5-[(methylsulfanyl)methyl]oxolane-3,4-diol
AlkaPlorer ID: AK025547
Synonym: None
IUPAC Name: (2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
Structure
SMILES: CSC[C@H]1O[C@@H](N2C=NC3=C(NC4CCCC4)N=CN=C32)[C@H](O)[C@@H]1O
InChI: InChI=1S/C16H23N5O3S/c1-25-6-10-12(22)13(23)16(24-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-3-5-9/h7-10,12-13,16,22-23H,2-6H2,1H3,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
InChIKey: IRSFOARXPSIPGE-XNIJJKJLSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Glehnia littoralis | Glehnia | Apiaceae | Apiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 365.459
TPSA？: 105.32
MolLogP？: 1.1629999999999996
Number of H-Donors: 3
Number of H-Acceptors: 9
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Adenosine A3 receptor | Ki | 74.0 | nM | 10.1021/jm981090+ |
| Rattus norvegicus | Adenosine A1 receptor | Activity | 40.2 | % | 10.1021/jm970508l |
| Rattus norvegicus | Adenosine A1 receptor | EC50 | 99.0 | nM | 10.1021/jm970508l |
| Rattus norvegicus | Adenosine A1 receptor | Ki | 59.0 | nM | 10.1021/jm970508l |
| Rattus norvegicus | Adenosine A1 receptor | Ki | 59.0 | nM | 10.1021/jm981090+ |
| Rattus norvegicus | Adenosine A1 receptor | Ki | 199.0 | nM | 10.1021/jm970508l |
| Rattus norvegicus | Adenosine A2a receptor | Ki | 13500.0 | nM | 10.1021/jm970508l |
| Rattus norvegicus | Adenosine A2a receptor | Ki | 13540.0 | nM | 10.1021/jm981090+ |
| Rattus norvegicus | Adenosine receptors; A1 & A3 | Ratio | 0.8 | None | 10.1021/jm981090+ |