[[5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
| Internal ID | 338e9ddb-de89-421e-8d13-3705e5611148 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine nucleotide sugars |
| IUPAC Name | [[5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [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)NC(=NC2=O)N |
| SMILES (Isomeric) | C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)NC(=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) |
| InChI Key | MVMSCBBUIHUTGJ-UHFFFAOYSA-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 | -7.10 |
| There are no found synonyms. |
![2D Structure of [[5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/2b12edb0-8568-11ee-8be3-3154df904e4c.jpg "2D Structure of [[5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [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 | 97.57% | 96.09% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 96.60% | 80.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.42% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.66% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.59% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.27% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.47% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.30% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.86% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.63% | 86.92% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 82.61% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.40% | 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 |
| Helianthus tuberosus |
| PubChem | 732 |
| LOTUS | LTS0092639 |
| wikiData | Q105173163 |