[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
| Internal ID | 974e937a-785b-48a8-bb4e-4fc4dbf97c53 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine nucleotide sugars |
| IUPAC Name | [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate |
| SMILES (Canonical) | C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)NC(=NC2=O)N |
| SMILES (Isomeric) | C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=NC2=O)N |
| InChI | InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11-,14-,15-/m1/s1 |
| InChI Key | MVMSCBBUIHUTGJ-LRJDVEEWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H25N5O16P2 |
| Molecular Weight | 605.30 g/mol |
| Exact Mass | 605.07715372 g/mol |
| Topological Polar Surface Area (TPSA) | 327.00 Ų |
| XlogP | -7.10 |
| Atomic LogP (AlogP) | -4.63 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/18823be0-8673-11ee-8f58-773997f5a6a3.jpg "2D Structure of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6480 | 64.80% |
| Caco-2 | - | 0.8857 | 88.57% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.3052 | 30.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9099 | 90.99% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5518 | 55.18% |
| P-glycoprotein inhibitior | - | 0.4453 | 44.53% |
| P-glycoprotein substrate | - | 0.6199 | 61.99% |
| CYP3A4 substrate | + | 0.6105 | 61.05% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.7693 | 76.93% |
| CYP2C9 inhibition | - | 0.8919 | 89.19% |
| CYP2C19 inhibition | - | 0.8871 | 88.71% |
| CYP2D6 inhibition | - | 0.8742 | 87.42% |
| CYP1A2 inhibition | - | 0.7769 | 77.69% |
| CYP2C8 inhibition | - | 0.6535 | 65.35% |
| CYP inhibitory promiscuity | - | 0.9187 | 91.87% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5050 | 50.50% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9349 | 93.49% |
| Skin irritation | - | 0.7624 | 76.24% |
| Skin corrosion | - | 0.9242 | 92.42% |
| Ames mutagenesis | - | 0.5608 | 56.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4443 | 44.43% |
| Micronuclear | + | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5436 | 54.36% |
| skin sensitisation | - | 0.8340 | 83.40% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.6596 | 65.96% |
| Acute Oral Toxicity (c) | II | 0.4887 | 48.87% |
| Estrogen receptor binding | + | 0.6721 | 67.21% |
| Androgen receptor binding | + | 0.7232 | 72.32% |
| Thyroid receptor binding | + | 0.5197 | 51.97% |
| Glucocorticoid receptor binding | + | 0.5609 | 56.09% |
| Aromatase binding | + | 0.7144 | 71.44% |
| PPAR gamma | + | 0.6827 | 68.27% |
| Honey bee toxicity | - | 0.7100 | 71.00% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.6511 | 65.11% |
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 | 97.57% | 96.09% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 96.60% | 80.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.42% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.66% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.59% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.27% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.47% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.30% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.86% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.63% | 86.92% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 82.61% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.40% | 99.17% |
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 | 644106 |
| LOTUS | LTS0164636 |
| wikiData | Q27131720 |