methyl 2-amino-7-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
| Internal ID | eb4dcef0-441f-401c-993c-1daa7d58015d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines |
| IUPAC Name | methyl 2-amino-7-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H17N5O6/c1-23-12(22)4-2-18(9-6(4)10(21)17-13(15)16-9)11-7(14)8(20)5(3-19)24-11/h2,5,7-8,11,19-20H,3,14H2,1H3,(H3,15,16,17,21) |
| InChI Key | QWNZVVVRBSCSCW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H17N5O6 |
| Molecular Weight | 339.30 g/mol |
| Exact Mass | 339.11788328 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | -2.33 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of methyl 2-amino-7-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/18de3580-837f-11ee-9484-05555a06dffa.jpg "2D Structure of methyl 2-amino-7-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5413 | 54.13% |
| Caco-2 | - | 0.8523 | 85.23% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Nucleus | 0.3518 | 35.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8907 | 89.07% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6862 | 68.62% |
| P-glycoprotein inhibitior | - | 0.7891 | 78.91% |
| P-glycoprotein substrate | - | 0.6414 | 64.14% |
| CYP3A4 substrate | + | 0.5595 | 55.95% |
| CYP2C9 substrate | - | 0.7880 | 78.80% |
| CYP2D6 substrate | - | 0.8442 | 84.42% |
| CYP3A4 inhibition | - | 0.9736 | 97.36% |
| CYP2C9 inhibition | - | 0.9187 | 91.87% |
| CYP2C19 inhibition | - | 0.9381 | 93.81% |
| CYP2D6 inhibition | - | 0.9269 | 92.69% |
| CYP1A2 inhibition | - | 0.8416 | 84.16% |
| CYP2C8 inhibition | - | 0.7718 | 77.18% |
| CYP inhibitory promiscuity | - | 0.9889 | 98.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4960 | 49.60% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9633 | 96.33% |
| Skin irritation | - | 0.7765 | 77.65% |
| Skin corrosion | - | 0.9376 | 93.76% |
| Ames mutagenesis | - | 0.6237 | 62.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4911 | 49.11% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6781 | 67.81% |
| skin sensitisation | - | 0.8479 | 84.79% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.8292 | 82.92% |
| Acute Oral Toxicity (c) | III | 0.6895 | 68.95% |
| Estrogen receptor binding | + | 0.8699 | 86.99% |
| Androgen receptor binding | + | 0.5761 | 57.61% |
| Thyroid receptor binding | + | 0.5813 | 58.13% |
| Glucocorticoid receptor binding | + | 0.7184 | 71.84% |
| Aromatase binding | + | 0.7975 | 79.75% |
| PPAR gamma | + | 0.6656 | 66.56% |
| Honey bee toxicity | - | 0.8890 | 88.90% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.7361 | 73.61% |
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 | 99.03% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.87% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.68% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.95% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.13% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.94% | 97.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.91% | 94.42% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.59% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.52% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.93% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.49% | 96.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.19% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.91% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.79% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.56% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.65% | 98.95% |
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.
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| There are no matching plants. |
| PubChem | 162937831 |
| LOTUS | LTS0253763 |
| wikiData | Q105229309 |