(2S,3R,4R,5S,6R)-2-[(2S)-4-[[9-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | d3dfaaaf-0ac6-4915-8a3d-53a792c9b35f |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleosides |
| IUPAC Name | (2S,3R,4R,5S,6R)-2-[(2S)-4-[[9-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | C[C@@H](CCNC1=C2C(=NC=N1)N(C=N2)[C@@H]3[C@@H]([C@H]([C@H](O3)CO)O)O)O[C@@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O |
| InChI | InChI=1S/C20H31N5O10/c1-8(33-20-16(32)14(30)12(28)10(5-27)35-20)2-3-21-17-11-18(23-6-22-17)25(7-24-11)19-15(31)13(29)9(4-26)34-19/h6-10,12-16,19-20,26-32H,2-5H2,1H3,(H,21,22,23)/t8-,9+,10+,12+,13-,14+,15+,16+,19-,20-/m0/s1 |
| InChI Key | NAODYPMFJILTIP-WRIWZNEVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H31N5O10 |
| Molecular Weight | 501.50 g/mol |
| Exact Mass | 501.20709220 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | -1.90 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5S,6R)-2-[(2S)-4-[[9-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/9e0e0f40-8581-11ee-8cd5-bdebc05e2f1c.jpg "2D Structure of (2S,3R,4R,5S,6R)-2-[(2S)-4-[[9-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.79% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.20% | 95.93% |
| CHEMBL3589 | P55263 | Adenosine kinase | 95.64% | 98.05% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 91.94% | 80.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.22% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.40% | 94.73% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 89.19% | 95.83% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.65% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.59% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.62% | 93.10% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 87.34% | 91.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.25% | 94.00% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 85.48% | 96.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.78% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.85% | 96.90% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.88% | 98.05% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.45% | 98.75% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.44% | 89.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.15% | 99.23% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.41% | 95.64% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.07% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Arabidopsis thaliana |
| PubChem | 163067558 |
| LOTUS | LTS0223759 |
| wikiData | Q105176434 |