(2S,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
| Internal ID | edd8ead6-120b-4ca3-88f7-f782c5a203d7 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Pyrimidine nucleotides > Pyrimidine nucleotide sugars |
| IUPAC Name | (2S,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)O)O)O)O)O)O |
| InChI | InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6+,7+,8-,9+,10-,11+,12-,14-/m1/s1 |
| InChI Key | HDYANYHVCAPMJV-BGMZMYTISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22N2O18P2 |
| Molecular Weight | 580.28 g/mol |
| Exact Mass | 580.03428585 g/mol |
| Topological Polar Surface Area (TPSA) | 309.00 Ų |
| XlogP | -6.40 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1fa215b0-8436-11ee-a0c6-6566cdaed5fc.jpg "2D Structure of (2S,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4518 | Q15391 | Purinergic receptor P2Y14 |
370 nM 370 nM |
EC50 EC50 |
via Super-PRED
via Super-PRED |
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.74% | 96.09% |
| CHEMBL2123 | P51582 | Pyrimidinergic receptor P2Y4 | 92.57% | 93.39% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.40% | 87.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.87% | 98.95% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 86.97% | 97.78% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 85.20% | 80.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.17% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.25% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.54% | 86.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.34% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.40% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.35% | 95.93% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.20% | 91.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.01% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.96% | 99.23% |
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 |
| Hippophae rhamnoides |
| PubChem | 163013617 |
| LOTUS | LTS0172169 |
| wikiData | Q104920345 |