[[(2R,3S,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate
| Internal ID | 392eca83-57f0-4720-9cc8-cf54ae6f8b82 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Pyrimidine nucleotides > Pyrimidine ribonucleotides > Pyrimidine ribonucleoside diphosphates |
| IUPAC Name | [[(2R,3S,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate |
| SMILES (Canonical) | CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)O |
| SMILES (Isomeric) | C[C@](CO)([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@@H]([C@H](O1)N2C=CC(=NC2=O)N)O)O)O)O |
| InChI | InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11+,12+,14+/m1/s1 |
| InChI Key | YFAUKWZNPVBCFF-OIOYKEMMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H25N3O14P2 |
| Molecular Weight | 521.31 g/mol |
| Exact Mass | 521.08117648 g/mol |
| Topological Polar Surface Area (TPSA) | 271.00 Ų |
| XlogP | -5.70 |
| There are no found synonyms. |
![2D Structure of [[(2R,3S,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/edc75020-8555-11ee-a4ce-6f87700adf4c.jpg "2D Structure of [[(2R,3S,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] 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 | 98.71% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.56% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.88% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.46% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.43% | 97.25% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.47% | 97.29% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 89.44% | 80.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.75% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.53% | 100.00% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 86.43% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.78% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.77% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.67% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.37% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.27% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.26% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.82% | 96.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.78% | 93.65% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.92% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.48% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.46% | 95.56% |
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 | 163067983 |
| LOTUS | LTS0167990 |
| wikiData | Q105347479 |