[[(2R,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
| Internal ID | 483203b7-54d9-4008-a1b4-6eeff8a12227 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Pyrimidine nucleotides > Pyrimidine nucleotide sugars |
| IUPAC Name | [[(2R,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate |
| SMILES (Canonical) | C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)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)CO)O)O)O)O)O |
| InChI | InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6+,8+,9-,10-,11-,12-,13-,14+/m0/s1 |
| InChI Key | HSCJRCZFDFQWRP-ZBPKVOKESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24N2O17P2 |
| Molecular Weight | 566.30 g/mol |
| Exact Mass | 566.05502130 g/mol |
| Topological Polar Surface Area (TPSA) | 292.00 Ų |
| XlogP | -6.30 |
| There are no found synonyms. |
![2D Structure of [[(2R,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/1b220f60-8677-11ee-8bd9-979155302893.jpg "2D Structure of [[(2R,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate")
| 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 |
670 nM 588 nM 910 nM |
EC50 EC50 EC50 |
via Super-PRED
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 | 96.29% | 96.09% |
| CHEMBL2123 | P51582 | Pyrimidinergic receptor P2Y4 | 95.93% | 93.39% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.29% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.86% | 95.93% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 89.56% | 80.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.27% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.47% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.25% | 94.73% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 84.01% | 92.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.17% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.00% | 94.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.68% | 95.83% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.80% | 97.09% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.44% | 94.01% |
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 | 162920685 |
| LOTUS | LTS0275971 |
| wikiData | Q105032972 |