2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide
| Internal ID | d5cff437-25ce-4bc2-ab92-0cca1c7637a9 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleosides > Purine 3-deoxyribonucleosides |
| IUPAC Name | 2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/t13?,14-,15-,17-,21-/m1/s1 |
| InChI Key | NVZJDPXVSWFFJJ-CBNVFQGSSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H27N7O5 |
| Molecular Weight | 457.50 g/mol |
| Exact Mass | 457.20736699 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | -0.30 |
| 21708-87-2 |
| DTXSID30944322 |
| Adenosine, 3'-((2-amino-3-(4-hydroxyphenyl)-1-oxopropyl)amino)-3'-deoxy-N,N-dimethyl- |
| 9-(3-{[2-Amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-deoxypentofuranosyl)-N,N-dimethyl-9H-purin-6-amine |
![2D Structure of 2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide](https://plantaedb.com/storage/docs/compounds/2023/11/1dfd3360-8738-11ee-96ac-2f02084a5310.jpg "2D Structure of 2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide")
| 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 | 99.55% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.78% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.21% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 96.17% | 95.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.25% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.26% | 83.82% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.83% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.27% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.95% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.77% | 89.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.53% | 92.29% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.41% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.14% | 95.89% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.69% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.91% | 82.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.74% | 95.83% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 83.50% | 91.23% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.41% | 82.86% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.13% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.00% | 95.89% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.76% | 99.35% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 81.69% | 100.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 81.42% | 95.48% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.00% | 98.75% |
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.
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| There are no matching plants. |
| PubChem | 167998 |
| LOTUS | LTS0213667 |
| wikiData | Q105186491 |