9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3H-purin-6-one
| Internal ID | d98543fb-9437-4a91-a5e9-f35752e8ca4a |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleosides |
| IUPAC Name | 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3H-purin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21) |
| InChI Key | RSPURTUNRHNVGF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H17N5O5 |
| Molecular Weight | 311.29 g/mol |
| Exact Mass | 311.12296866 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | -2.20 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3H-purin-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/9-34-dihydroxy-5-hydroxymethyloxolan-2-yl-2-dimethylamino-3h-purin-6-one.jpg "2D Structure of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3H-purin-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7875 | 78.75% |
| Caco-2 | - | 0.9136 | 91.36% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.3832 | 38.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9013 | 90.13% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8134 | 81.34% |
| P-glycoprotein inhibitior | - | 0.8573 | 85.73% |
| P-glycoprotein substrate | - | 0.7987 | 79.87% |
| CYP3A4 substrate | + | 0.5189 | 51.89% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8757 | 87.57% |
| CYP3A4 inhibition | - | 0.9673 | 96.73% |
| CYP2C9 inhibition | - | 0.9220 | 92.20% |
| CYP2C19 inhibition | - | 0.9368 | 93.68% |
| CYP2D6 inhibition | - | 0.9391 | 93.91% |
| CYP1A2 inhibition | - | 0.6928 | 69.28% |
| CYP2C8 inhibition | - | 0.9459 | 94.59% |
| CYP inhibitory promiscuity | - | 0.9854 | 98.54% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5401 | 54.01% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9787 | 97.87% |
| Skin irritation | - | 0.7747 | 77.47% |
| Skin corrosion | - | 0.9360 | 93.60% |
| Ames mutagenesis | + | 0.6202 | 62.02% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6599 | 65.99% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6614 | 66.14% |
| skin sensitisation | - | 0.8589 | 85.89% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6975 | 69.75% |
| Acute Oral Toxicity (c) | III | 0.6596 | 65.96% |
| Estrogen receptor binding | + | 0.6636 | 66.36% |
| Androgen receptor binding | + | 0.5569 | 55.69% |
| Thyroid receptor binding | + | 0.5270 | 52.70% |
| Glucocorticoid receptor binding | - | 0.5167 | 51.67% |
| Aromatase binding | + | 0.8283 | 82.83% |
| PPAR gamma | + | 0.6656 | 66.56% |
| Honey bee toxicity | - | 0.9139 | 91.39% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.7750 | 77.50% |
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 | 98.06% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.75% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.01% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.05% | 90.08% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.04% | 95.93% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.42% | 93.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.99% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.96% | 94.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.74% | 95.64% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.41% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.39% | 99.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.23% | 95.83% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.73% | 97.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.62% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.57% | 88.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.02% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.12% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.11% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 601633 |
| LOTUS | LTS0100489 |
| wikiData | Q1670206 |