[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
| Internal ID | 1d2ab7b6-54f7-4536-ad86-48f492b862a0 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine ribonucleotides > Purine ribonucleoside diphosphates |
| IUPAC Name | [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 |
| InChI Key | JPXZQMKKFWMMGK-KQYNXXCUSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C10H14N4O11P2 |
| Molecular Weight | 428.19 g/mol |
| Exact Mass | 428.01343127 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | -4.80 |
| Atomic LogP (AlogP) | -2.03 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/2r3s4r5r-34-dihydroxy-5-6-oxo-3h-purin-9-yloxolan-2-ylmethyl-phosphono-hydrogen-phosphate.jpg "2D Structure of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6895 | 68.95% |
| Caco-2 | - | 0.9085 | 90.85% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4526 | 45.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9212 | 92.12% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8135 | 81.35% |
| P-glycoprotein inhibitior | - | 0.6837 | 68.37% |
| P-glycoprotein substrate | - | 0.8168 | 81.68% |
| CYP3A4 substrate | + | 0.5665 | 56.65% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8705 | 87.05% |
| CYP3A4 inhibition | - | 0.9474 | 94.74% |
| CYP2C9 inhibition | - | 0.9346 | 93.46% |
| CYP2C19 inhibition | - | 0.9268 | 92.68% |
| CYP2D6 inhibition | - | 0.8841 | 88.41% |
| CYP1A2 inhibition | - | 0.8412 | 84.12% |
| CYP2C8 inhibition | - | 0.7644 | 76.44% |
| CYP inhibitory promiscuity | - | 0.9607 | 96.07% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6108 | 61.08% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9644 | 96.44% |
| Skin irritation | - | 0.7665 | 76.65% |
| Skin corrosion | - | 0.9291 | 92.91% |
| Ames mutagenesis | + | 0.5109 | 51.09% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6137 | 61.37% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5831 | 58.31% |
| skin sensitisation | - | 0.8452 | 84.52% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8075 | 80.75% |
| Acute Oral Toxicity (c) | III | 0.7267 | 72.67% |
| Estrogen receptor binding | + | 0.7075 | 70.75% |
| Androgen receptor binding | + | 0.7423 | 74.23% |
| Thyroid receptor binding | + | 0.6446 | 64.46% |
| Glucocorticoid receptor binding | - | 0.5313 | 53.13% |
| Aromatase binding | + | 0.7931 | 79.31% |
| PPAR gamma | + | 0.5786 | 57.86% |
| Honey bee toxicity | - | 0.6522 | 65.22% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.4256 | 42.56% |
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 | 97.40% | 96.09% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 97.09% | 80.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.67% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.42% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.16% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.81% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.52% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.29% | 94.00% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 84.66% | 97.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.38% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.52% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.45% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.40% | 86.92% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.26% | 81.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.03% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6831 |
| LOTUS | LTS0026476 |
| wikiData | Q3151472 |