[(2R,3R,4R,5R)-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-hydroxy-4,5-d iphosphonooxy-oxan-2-yl]oxy-5-(6-aminopurin-9-yl)-4-hydroxy-oxolan-2-y l]methoxyphosphonic acid
| Internal ID | af3080c4-18aa-4d8b-86ca-66eaa4186d26 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses > Hexose phosphates |
| IUPAC Name | [6-[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-phosphonooxyoxolan-3-yl]oxy-5-hydroxy-3,4-diphosphonooxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2C(OC(C2OP(=O)(O)O)N3C=NC4=C(N=CN=C43)N)CO)O)OP(=O)(O)O)OP(=O)(O)O |
| SMILES (Isomeric) | CC(=O)OCC1C(C(C(C(O1)OC2C(OC(C2OP(=O)(O)O)N3C=NC4=C(N=CN=C43)N)CO)O)OP(=O)(O)O)OP(=O)(O)O |
| InChI | InChI=1S/C18H28N5O19P3/c1-6(25)36-3-8-12(40-43(27,28)29)13(41-44(30,31)32)10(26)18(38-8)39-11-7(2-24)37-17(14(11)42-45(33,34)35)23-5-22-9-15(19)20-4-21-16(9)23/h4-5,7-8,10-14,17-18,24,26H,2-3H2,1H3,(H2,19,20,21)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35) |
| InChI Key | ZYMMXLQDBUGSID-UHFFFAOYSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C18H28N5O19P3 |
| Molecular Weight | 711.40 g/mol |
| Exact Mass | 711.05913467 g/mol |
| Topological Polar Surface Area (TPSA) | 364.00 Ų |
| XlogP | -6.50 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4R,5R)-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-hydroxy-4,5-d iphosphonooxy-oxan-2-yl]oxy-5-(6-aminopurin-9-yl)-4-hydroxy-oxolan-2-y l]methoxyphosphonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/37e35880-85bc-11ee-b7fc-f9965ed2dfed.jpg "2D Structure of [(2R,3R,4R,5R)-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-hydroxy-4,5-d iphosphonooxy-oxan-2-yl]oxy-5-(6-aminopurin-9-yl)-4-hydroxy-oxolan-2-y l]methoxyphosphonic acid")
| 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 | 99.26% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.57% | 94.45% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 92.06% | 80.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.38% | 94.73% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 89.77% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.44% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.30% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.17% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.12% | 85.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.73% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.60% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.37% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.37% | 99.23% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 82.35% | 95.48% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.26% | 91.11% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.16% | 97.53% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.14% | 93.10% |
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 | 78202328 |
| LOTUS | LTS0219057 |
| wikiData | Q104202927 |