(2R,3R,4R,5S)-2-(6-chloro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
AlkaPlorer ID: AK160923
Synonym: None
IUPAC Name: (2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Structure
SMILES: OC[C@H]1O[C@@H](N2C=NC3=C(Cl)N=CN=C32)[C@H](O)[C@@H]1O
InChI: InChI=1S/C10H11ClN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6-,7-,10-/m1/s1
InChIKey: XHRJGHCQQPETRH-KQYNXXCUSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 286.675
TPSA？: 113.52
MolLogP？: -0.9088000000000004
Number of H-Donors: 3
Number of H-Acceptors: 8
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus anthracis | Bacillus anthracis | IC50 | nan | None | 10.1128/aac.01029-10 |
| Bacillus subtilis | 4'-phosphopantetheinyl transferase ffp | Potency | 70794.6 | nM | None |
| Chlorocebus sabaeus | Vero | CC50 | 279000.0 | nM | 10.1016/j.bmcl.2007.02.026 |
| Chlorocebus sabaeus | Vero | Virus rating | 0.4 | None | 10.1021/jm00140a006 |
| Chlorocebus sabaeus | Vero | Virus rating | 0.4 | None | 10.1021/jm00353a012 |
| Chlorocebus sabaeus | Vero | Virus rating | 0.5 | None | 10.1021/jm00140a006 |
| Chlorocebus sabaeus | Vero | Virus rating | 0.9 | None | 10.1021/jm00140a006 |
| Chlorocebus sabaeus | Vero | Virus rating | 1.5 | None | 10.1021/jm00140a006 |
| Chlorocebus sabaeus | Vero | Virus rating | 1.8 | None | 10.1021/jm00353a012 |
| Hepacivirus hominis | Hepatitis C virus | EC50 | 31000.0 | nM | 10.1016/j.bmc.2007.08.025 |
| Homo sapiens | Alpha-1a adrenergic receptor | MPR | 0.023 | None | 10.1021/jm00149a016 |
| Homo sapiens | Prelamin-A/C | Potency | 7079.5 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 4610.9 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 9200.0 | nM | None |
| Homo sapiens | Ubiquitin carboxyl-terminal hydrolase 1 | Potency | 100000.0 | nM | None |
| Human alphaherpesvirus 1 | Human alphaherpesvirus 1 | MIC50 | 13.8 | ug.mL-1 | 10.1021/jm00377a007 |
| Human alphaherpesvirus 1 | Human alphaherpesvirus 1 | Virus rating | 0.8 | None | 10.1021/jm00377a007 |
| Mus musculus | J774.A1 | Activity | nan | None | 10.1128/aac.01029-10 |
| Severe acute respiratory syndrome-related coronavirus | SARS-CoV | Activity | nan | None | 10.1016/j.bmcl.2007.02.026 |
| Severe acute respiratory syndrome-related coronavirus | SARS-CoV | IC50 | 48700.0 | nM | 10.1016/j.bmcl.2007.02.026 |
| Vaccinia virus | Vaccinia virus | MIC50 | 13.0 | ug.mL-1 | 10.1021/jm00377a007 |
| Vaccinia virus | Vaccinia virus | Virus rating | 0.8 | None | 10.1021/jm00377a007 |
| None | ADMET | CC50 | 200000.0 | nM | 10.1016/j.bmc.2007.08.025 |
| None | Laryngeal epithelioma cell line | Virus rating | 0.3 | None | 10.1021/jm00140a006 |
| None | Laryngeal epithelioma cell line | Virus rating | 0.6 | None | 10.1021/jm00140a006 |
| None | Laryngeal epithelioma cell line | Virus rating | 0.8 | None | 10.1021/jm00140a006 |
| None | Laryngeal epithelioma cell line | Virus rating | 1.0 | None | 10.1021/jm00140a006 |
| None | Laryngeal epithelioma cell line | Virus rating | 1.3 | None | 10.1021/jm00140a006 |
| None | NON-PROTEIN TARGET | Ratio CC50/EC50 | 6.5 | None | 10.1016/j.bmc.2007.08.025 |
| None | Unchecked | IC50 | 48700.0 | nM | 10.1021/acs.jmedchem.5b01461 |
| None | Unchecked | Potency | 39810.7 | nM | None |
| None | Unchecked | Ratio CC50/IC50 | 5.7 | None | 10.1016/j.bmcl.2007.02.026 |