About [2-amino-3-[3-[[6-(2-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
[2-amino-3-[3-[[6-(2-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate (PubChem CID 138682281) has the molecular formula C21H19FN4O6P+
and a molecular weight of 473.38 g/mol. Its IUPAC name is [2-amino-3-[3-[[6-(2-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate.
Molecular Properties
| Compound Name | [2-amino-3-[3-[[6-(2-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate |
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| PubChem CID | 138682281 |
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| Molecular Formula | C21H19FN4O6P+ |
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| Molecular Weight | 473.38 g/mol |
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| Exact Mass | 473.10 |
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| IUPAC Name | [2-amino-3-[3-[[6-(2-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate |
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| SMILES | Nc1c(-c2cc(Cc3ccc(Oc4ccccc4F)nc3)no2)ccc[n+]1COP(=O)(O)O |
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| InChI | InChI=1S/C21H18FN4O6P/c22-17-5-1-2-6-18(17)31-20-8-7-14(12-24-20)10-15-11-19(32-25-15)16-4-3-9-26(21(16)23)13-30-33(27,28)29/h1-9,11-12,23H,10,13H2,(H2,27,28,29)/p+1 |
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| InChIKey | WNIWLMXUCRTSGJ-UHFFFAOYSA-O |
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| XLogP | 3.20 |
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| TPSA | 144.81 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 473.38 |
| LogP ≤ 5 | 3.20 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-amino-3-[3-[[6-(2-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [2-amino-3-[3-[[6-(2-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate (CID 138682281) is [2-amino-3-[3-[[6-(2-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [2-amino-3-[3-[[6-(2-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [2-amino-3-[3-[[6-(2-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate is Nc1c(-c2cc(Cc3ccc(Oc4ccccc4F)nc3)no2)ccc[n+]1COP(=O)(O)O.
What is the InChIKey of [2-amino-3-[3-[[6-(2-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
The InChIKey is WNIWLMXUCRTSGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18FN4O6P/c22-17-5-1-2-6-18(17)31-20-8-7-14(12-24-20)10-15-11-19(32-25-15)16-4-3-9-26(21(16)23)13-30-33(27,28)29/h1-9,11-12,23H,10,13H2,(H2,27,28,29)/p+1.
What are the key properties of [2-amino-3-[3-[[6-(2-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
[2-amino-3-[3-[[6-(2-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate has a molecular weight of 473.38 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[3-[[6-(2-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 138682281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).