[[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
| Internal ID | 509bcf42-281e-4aad-b7f2-3dec8b76fffa |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine nucleotide sugars |
| IUPAC Name | [[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate |
| SMILES (Canonical) | C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N=C(NC2=O)N |
| SMILES (Isomeric) | C1=NC2=C(N1[C@@H]3[C@@H]([C@@H]([C@@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N |
| InChI | InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5+,7-,8-,9+,10-,11+,14+,15-/m1/s1 |
| InChI Key | MVMSCBBUIHUTGJ-GLZNCLBGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H25N5O16P2 |
| Molecular Weight | 605.30 g/mol |
| Exact Mass | 605.07715372 g/mol |
| Topological Polar Surface Area (TPSA) | 327.00 Ų |
| XlogP | -6.20 |
| There are no found synonyms. |
![2D Structure of [[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/04861960-833c-11ee-91ab-893c8e49ac78.jpg "2D Structure of [[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S,6R)-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 |
|---|---|---|---|---|---|
| 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 | 97.46% | 96.09% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 96.60% | 80.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.53% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.46% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.75% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.55% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.29% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.24% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.14% | 97.09% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.78% | 95.64% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 84.84% | 95.48% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.38% | 86.92% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.01% | 97.53% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 82.61% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.10% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.52% | 99.17% |
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 | 163051142 |
| LOTUS | LTS0272524 |
| wikiData | Q105173160 |