[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
| Internal ID | b504c1cb-bcab-419f-b5e5-5a2a55ce550c |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine deoxyribonucleotides > Purine deoxyribonucleoside diphosphates > Purine 2-deoxyribonucleoside diphosphates |
| IUPAC Name | [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 |
| InChI Key | CIKGWCTVFSRMJU-KVQBGUIXSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C10H15N5O10P2 |
| Molecular Weight | 427.20 g/mol |
| Exact Mass | 427.02941569 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | -4.00 |
| Atomic LogP (AlogP) | -1.42 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/2r3s5r-5-2-amino-6-oxo-3h-purin-9-yl-3-hydroxyoxolan-2-ylmethyl-phosphono-hydrogen-phosphate.jpg "2D Structure of [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8493 | 84.93% |
| Caco-2 | - | 0.9215 | 92.15% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.3991 | 39.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9351 | 93.51% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9365 | 93.65% |
| P-glycoprotein inhibitior | - | 0.6681 | 66.81% |
| P-glycoprotein substrate | - | 0.6781 | 67.81% |
| CYP3A4 substrate | + | 0.5760 | 57.60% |
| CYP2C9 substrate | - | 0.7917 | 79.17% |
| CYP2D6 substrate | - | 0.8591 | 85.91% |
| CYP3A4 inhibition | - | 0.9341 | 93.41% |
| CYP2C9 inhibition | - | 0.9086 | 90.86% |
| CYP2C19 inhibition | - | 0.9153 | 91.53% |
| CYP2D6 inhibition | - | 0.9061 | 90.61% |
| CYP1A2 inhibition | - | 0.8425 | 84.25% |
| CYP2C8 inhibition | - | 0.7338 | 73.38% |
| CYP inhibitory promiscuity | - | 0.9669 | 96.69% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4833 | 48.33% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9798 | 97.98% |
| Skin irritation | - | 0.7673 | 76.73% |
| Skin corrosion | - | 0.9248 | 92.48% |
| Ames mutagenesis | - | 0.5945 | 59.45% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6304 | 63.04% |
| Micronuclear | + | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6617 | 66.17% |
| skin sensitisation | - | 0.8473 | 84.73% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6141 | 61.41% |
| Acute Oral Toxicity (c) | III | 0.5990 | 59.90% |
| Estrogen receptor binding | + | 0.7732 | 77.32% |
| Androgen receptor binding | + | 0.7264 | 72.64% |
| Thyroid receptor binding | + | 0.6971 | 69.71% |
| Glucocorticoid receptor binding | + | 0.6131 | 61.31% |
| Aromatase binding | + | 0.8159 | 81.59% |
| PPAR gamma | + | 0.6919 | 69.19% |
| Honey bee toxicity | - | 0.7641 | 76.41% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.6813 | 68.13% |
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 | 99.67% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 97.25% | 80.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.57% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.57% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.81% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.54% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.35% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.14% | 94.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 89.53% | 96.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.42% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.49% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.23% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.02% | 93.04% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.75% | 80.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.96% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.96% | 86.92% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.95% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.76% | 89.00% |
| CHEMBL2094108 | P49354 | Protein farnesyltransferase | 80.57% | 97.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.14% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 439220 |
| LOTUS | LTS0167587 |
| wikiData | Q27103932 |