(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate
| Internal ID | 102cb8c6-bf41-4d2e-976f-2d59736fcc2b |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleosides |
| IUPAC Name | (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate |
| SMILES (Canonical) | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N.C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N.OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O |
| SMILES (Isomeric) | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N.C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N.OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O |
| InChI | InChI=1S/2C10H13N5O4.H6O13P4/c2*11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h2*2-4,6-7,10,16-18H,1H2,(H2,11,12,13);(H,7,8)(H,9,10)(H2,1,2,3)(H2,4,5,6)/t2*4-,6-,7-,10-;/m11./s1 |
| InChI Key | SAWHPTWGLLAOIT-JZBGLOBFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32N10O21P4 |
| Molecular Weight | 872.40 g/mol |
| Exact Mass | 872.06939606 g/mol |
| Topological Polar Surface Area (TPSA) | 496.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -4.54 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/0b141c40-859d-11ee-85fa-5fe170a718d9.jpg "2D Structure of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6237 | 62.37% |
| Caco-2 | - | 0.9000 | 90.00% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.9286 | 92.86% |
| Subcellular localzation | Mitochondria | 0.2901 | 29.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9477 | 94.77% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9676 | 96.76% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.8148 | 81.48% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.7782 | 77.82% |
| CYP2C9 inhibition | - | 0.9142 | 91.42% |
| CYP2C19 inhibition | - | 0.9093 | 90.93% |
| CYP2D6 inhibition | - | 0.8934 | 89.34% |
| CYP1A2 inhibition | - | 0.8348 | 83.48% |
| CYP2C8 inhibition | - | 0.7747 | 77.47% |
| CYP inhibitory promiscuity | - | 0.9230 | 92.30% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5411 | 54.11% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9323 | 93.23% |
| Skin irritation | - | 0.7552 | 75.52% |
| Skin corrosion | - | 0.9215 | 92.15% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6879 | 68.79% |
| Micronuclear | + | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5683 | 56.83% |
| skin sensitisation | - | 0.8324 | 83.24% |
| Respiratory toxicity | + | 0.9444 | 94.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.6113 | 61.13% |
| Acute Oral Toxicity (c) | II | 0.4928 | 49.28% |
| Estrogen receptor binding | + | 0.7271 | 72.71% |
| Androgen receptor binding | + | 0.7971 | 79.71% |
| Thyroid receptor binding | + | 0.6412 | 64.12% |
| Glucocorticoid receptor binding | - | 0.5471 | 54.71% |
| Aromatase binding | + | 0.7862 | 78.62% |
| PPAR gamma | + | 0.6119 | 61.19% |
| Honey bee toxicity | - | 0.7623 | 76.23% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.5927 | 59.27% |
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 | 98.50% | 96.09% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 96.64% | 80.33% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 93.89% | 100.00% |
| CHEMBL3589 | P55263 | Adenosine kinase | 90.10% | 98.05% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.22% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.31% | 94.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.76% | 97.53% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 86.39% | 96.67% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 84.80% | 95.48% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.94% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.46% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.45% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.14% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.02% | 96.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.98% | 93.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.52% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 87110970 |
| LOTUS | LTS0250556 |
| wikiData | Q105249175 |