[[(2R,3S)-3-(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
| Internal ID | b3acd023-dcf1-49ff-b3f4-c611250b1ecd |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives > Biopterins and derivatives |
| IUPAC Name | [[(2R,3S)-3-(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate |
| SMILES (Canonical) | C1C(=NC2=C(N1)NC(=NC2=O)N)C(C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O |
| SMILES (Isomeric) | C1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O |
| InChI | InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1 |
| InChI Key | DGGUVLXVLHAAGT-XINAWCOVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H16N5O13P3 |
| Molecular Weight | 495.17 g/mol |
| Exact Mass | 494.99574658 g/mol |
| Topological Polar Surface Area (TPSA) | 292.00 Ų |
| XlogP | -6.50 |
| There are no found synonyms. |
![2D Structure of [[(2R,3S)-3-(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/11ea5180-856e-11ee-8e03-2f885d1a3ad1.jpg "2D Structure of [[(2R,3S)-3-(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.05% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.32% | 96.09% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 93.25% | 96.12% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.33% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.86% | 98.59% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.13% | 85.14% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.07% | 91.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.55% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.86% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.52% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.13% | 94.00% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 83.75% | 93.53% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.57% | 93.10% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.02% | 100.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.77% | 92.68% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.50% | 90.17% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.12% | 95.56% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 80.09% | 95.48% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.05% | 89.34% |
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 | 121885 |
| LOTUS | LTS0152224 |
| wikiData | Q4642857 |