[[(2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
| Internal ID | 0dbedf1a-52a5-4ad0-8b36-92c5ba124272 |
| Taxonomy | Nucleosides, nucleotides, and analogues > (5->5)-dinucleotides |
| IUPAC Name | [[(2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11+,13+,14-,15+,16+,20-,21+/m1/s1 |
| InChI Key | BOPGDPNILDQYTO-YKHMDQMUSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C21H29N7O14P2 |
| Molecular Weight | 665.40 g/mol |
| Exact Mass | 665.12477262 g/mol |
| Topological Polar Surface Area (TPSA) | 318.00 Ų |
| XlogP | -5.70 |
| There are no found synonyms. |
![2D Structure of [[(2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/aed19b30-8616-11ee-bec8-51b707790ed2.jpg "2D Structure of [[(2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate")
| 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 | 99.38% | 96.09% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 98.32% | 80.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 97.17% | 97.53% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.98% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.43% | 91.11% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 93.45% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.98% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.94% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.81% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.98% | 95.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.21% | 97.36% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.15% | 99.23% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.59% | 93.04% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 84.44% | 95.48% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.27% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.50% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.09% | 86.33% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.50% | 87.67% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 82.46% | 97.78% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.16% | 90.17% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.56% | 82.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.51% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.18% | 98.75% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.00% | 96.67% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.54% | 94.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.41% | 82.50% |
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.
| There are no matching plants. |
| PubChem | 94865923 |
| LOTUS | LTS0134645 |
| wikiData | Q104939352 |