[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
| Internal ID | fa5ca7c1-51d2-49cb-828f-8b9e7f620154 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses > Hexose phosphates |
| IUPAC Name | [(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate |
| SMILES (Canonical) | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)N |
| SMILES (Isomeric) | C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)N |
| InChI | InChI=1S/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-12(39-42(31,32)33)9(5(1-22)34-15)36-16-8(24)11(38-41(28,29)30)10(6(2-23)35-16)37-40(25,26)27/h3-6,8-12,15-16,22-24H,1-2H2,(H2,17,18,19)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/t5-,6-,8+,9+,10-,11-,12-,15+,16-/m1/s1 |
| InChI Key | RENVITLQVBEFDT-PPWTVBOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H26N5O18P3 |
| Molecular Weight | 669.30 g/mol |
| Exact Mass | 669.04856999 g/mol |
| Topological Polar Surface Area (TPSA) | 358.00 Ų |
| XlogP | -7.00 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/e4401880-8648-11ee-9222-c5ad9a27650d.jpg "2D Structure of [(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen 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 | 97.96% | 96.09% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 93.56% | 80.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.46% | 94.45% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 90.35% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.46% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.54% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.59% | 95.89% |
| CHEMBL3589 | P55263 | Adenosine kinase | 84.97% | 98.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.84% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.53% | 91.11% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 83.83% | 94.01% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.38% | 86.92% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 82.25% | 95.48% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.85% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.56% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.89% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.64% | 99.17% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.42% | 97.53% |
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 | 162980584 |
| LOTUS | LTS0054651 |
| wikiData | Q105234987 |