9-(2-Deoxy-5-o-(hydroxy((hydroxy(phosphonooxy)phosphoryl)oxy)phosphoryl)pentofuranosyl)-9h-purin-6-amine
| Internal ID | 62b95c8b-e37f-4209-8a61-0ea306757954 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine deoxyribonucleotides > Purine deoxyribonucleoside triphosphates > Purine 2-deoxyribonucleoside triphosphates |
| IUPAC Name | [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19) |
| InChI Key | SUYVUBYJARFZHO-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C10H16N5O12P3 |
| Molecular Weight | 491.18 g/mol |
| Exact Mass | 491.00083196 g/mol |
| Topological Polar Surface Area (TPSA) | 259.00 Ų |
| XlogP | -4.40 |
| Atomic LogP (AlogP) | -0.60 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| 9-[2-deoxy-5-o-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)pentofuranosyl]-9h-purin-6-amine |
| SCHEMBL889289 |
| SGCUT00221 |
| DTXSID00862786 |
| to_000043 |
| FT-0633915 |
| 2'-Deoxy-adenosine-5'-triphosphatelithium salt |
| L000216 |
| (5-(6-Amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate |
| [[(2R,5R)-5-(6-Aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8601 | 86.01% |
| Caco-2 | - | 0.8958 | 89.58% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.3409 | 34.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9437 | 94.37% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7450 | 74.50% |
| P-glycoprotein inhibitior | - | 0.5651 | 56.51% |
| P-glycoprotein substrate | - | 0.7413 | 74.13% |
| CYP3A4 substrate | + | 0.5477 | 54.77% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8397 | 83.97% |
| CYP3A4 inhibition | - | 0.9258 | 92.58% |
| CYP2C9 inhibition | - | 0.8952 | 89.52% |
| CYP2C19 inhibition | - | 0.8920 | 89.20% |
| CYP2D6 inhibition | - | 0.8992 | 89.92% |
| CYP1A2 inhibition | - | 0.8745 | 87.45% |
| CYP2C8 inhibition | - | 0.6261 | 62.61% |
| CYP inhibitory promiscuity | - | 0.9536 | 95.36% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4975 | 49.75% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9704 | 97.04% |
| Skin irritation | - | 0.7649 | 76.49% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5517 | 55.17% |
| Micronuclear | + | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6049 | 60.49% |
| skin sensitisation | - | 0.8503 | 85.03% |
| Respiratory toxicity | + | 0.9556 | 95.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6324 | 63.24% |
| Acute Oral Toxicity (c) | III | 0.5864 | 58.64% |
| Estrogen receptor binding | + | 0.7705 | 77.05% |
| Androgen receptor binding | + | 0.8033 | 80.33% |
| Thyroid receptor binding | + | 0.7128 | 71.28% |
| Glucocorticoid receptor binding | + | 0.5937 | 59.37% |
| Aromatase binding | + | 0.8477 | 84.77% |
| PPAR gamma | + | 0.5966 | 59.66% |
| Honey bee toxicity | - | 0.7496 | 74.96% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.4015 | 40.15% |
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 | 98.91% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.91% | 96.09% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 98.40% | 80.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 93.51% | 97.53% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.56% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.94% | 86.33% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 90.15% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.28% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.32% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.35% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.11% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.91% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.77% | 95.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.15% | 99.23% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.09% | 93.04% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 83.09% | 95.48% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.80% | 89.34% |
| CHEMBL2094108 | P49354 | Protein farnesyltransferase | 82.27% | 97.92% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.04% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.28% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 622 |
| LOTUS | LTS0094381 |
| wikiData | Q105261703 |