(2R)-2-[[9-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
| Internal ID | cabb73a1-10aa-456a-8d8b-1ec1be4ac41c |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine ribonucleotides > Purine ribonucleoside monophosphates |
| IUPAC Name | (2R)-2-[[9-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid |
| SMILES (Canonical) | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)NC(CC(=O)O)C(=O)O |
| SMILES (Isomeric) | C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@H]([C@H](O3)COP(=O)(O)O)O)O)N[C@H](CC(=O)O)C(=O)O |
| InChI | InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6-,9+,10+,13+/m1/s1 |
| InChI Key | OFBHPPMPBOJXRT-KJRIZCSQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18N5O11P |
| Molecular Weight | 463.29 g/mol |
| Exact Mass | 463.07404340 g/mol |
| Topological Polar Surface Area (TPSA) | 247.00 Ų |
| XlogP | -3.20 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[[9-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e8a20be0-8357-11ee-be46-6fcb3642c9de.jpg "2D Structure of (2R)-2-[[9-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic 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 | 98.47% | 96.09% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 96.74% | 80.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.88% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.64% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.09% | 99.17% |
| CHEMBL3776 | Q14790 | Caspase-8 | 89.81% | 97.06% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.63% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.06% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.75% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.29% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.40% | 89.00% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.94% | 97.86% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.38% | 97.53% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 81.21% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.15% | 94.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.97% | 82.50% |
| CHEMBL288 | Q08499 | Phosphodiesterase 4D | 80.74% | 97.50% |
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 | 163069560 |
| LOTUS | LTS0126771 |
| wikiData | Q105190794 |