Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:16:50 UTC |
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Update Date | 2023-02-21 17:18:14 UTC |
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HMDB ID | HMDB0014670 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Foscarnet |
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Description | Foscarnet is only found in individuals that have used or taken this drug. It is an antiviral agent used in the treatment of cytomegalovirus retinitis. Foscarnet also shows activity against human herpesviruses and HIV. [PubChem]Foscarnet exerts its antiviral activity by a selective inhibition at the pyrophosphate binding site on virus-specific DNA polymerases at concentrations that do not affect cellular DNA polymerases. |
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Structure | InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6) |
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Synonyms | Value | Source |
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Carboxyphosphonic acid | ChEBI | Foscarmet | ChEBI | Phosphonomethanoic acid | ChEBI | Carboxyphosphonate | Generator | Phosphonomethanoate | Generator | Dihydroxyphosphinecarboxylic acid oxide | HMDB | Phgosphonocarboxylic acid | HMDB | Phosphonoformate | HMDB | Phosphonoformic acid | HMDB | Foscarnet barium (2:3) salt | HMDB | Foscarnet sodium hexahydrate | HMDB | Foscarnet trisodium salt | HMDB | Foscavir | HMDB | Foscarnet disodium salt | HMDB | Hexahydrate, foscarnet sodium | HMDB | Trilithium salt, foscarnet | HMDB | Tripotassium salt, foscarnet | HMDB | Foscarnet calcium (2:3) salt | HMDB | Foscarnet manganese (2+) (2:3) salt | HMDB | Foscarnet sodium | HMDB | Foscarnet tripotassium salt | HMDB | Phosphonoformate, trisodium | HMDB | Sodium hexahydrate, foscarnet | HMDB | Sodium, foscarnet | HMDB | Disodium salt, foscarnet | HMDB | Foscarnet magnesium (2:3) salt | HMDB | Foscarnet trilithium salt | HMDB | Trisodium phosphonoformate | HMDB | Trisodium salt, foscarnet | HMDB | FOSCARNET | ChEBI |
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Chemical Formula | CH3O5P |
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Average Molecular Weight | 126.0053 |
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Monoisotopic Molecular Weight | 125.971809718 |
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IUPAC Name | phosphonoformic acid |
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Traditional Name | foscarnet |
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CAS Registry Number | 63585-09-1 |
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SMILES | OC(=O)P(O)(O)=O |
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InChI Identifier | InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6) |
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InChI Key | ZJAOAACCNHFJAH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic phosphonic acids and derivatives |
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Sub Class | Organic phosphonic acids |
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Direct Parent | Organic phosphonic acids |
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Alternative Parents | |
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Substituents | - Organophosphonic acid
- Carbonic acid derivative
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organophosphorus compound
- Organooxygen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 88.06 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 16.8 g/L | Not Available | LogP | -2.1 | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Foscarnet,1TMS,isomer #1 | C[Si](C)(C)OC(=O)P(=O)(O)O | 1281.8 | Semi standard non polar | 33892256 | Foscarnet,1TMS,isomer #2 | C[Si](C)(C)OP(=O)(O)C(=O)O | 1349.1 | Semi standard non polar | 33892256 | Foscarnet,2TMS,isomer #1 | C[Si](C)(C)OC(=O)P(=O)(O)O[Si](C)(C)C | 1358.3 | Semi standard non polar | 33892256 | Foscarnet,2TMS,isomer #1 | C[Si](C)(C)OC(=O)P(=O)(O)O[Si](C)(C)C | 1305.0 | Standard non polar | 33892256 | Foscarnet,2TMS,isomer #1 | C[Si](C)(C)OC(=O)P(=O)(O)O[Si](C)(C)C | 1537.2 | Standard polar | 33892256 | Foscarnet,2TMS,isomer #2 | C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(=O)O | 1415.9 | Semi standard non polar | 33892256 | Foscarnet,2TMS,isomer #2 | C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(=O)O | 1334.5 | Standard non polar | 33892256 | Foscarnet,2TMS,isomer #2 | C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(=O)O | 1497.4 | Standard polar | 33892256 | Foscarnet,3TMS,isomer #1 | C[Si](C)(C)OC(=O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 1455.1 | Semi standard non polar | 33892256 | Foscarnet,3TMS,isomer #1 | C[Si](C)(C)OC(=O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 1398.3 | Standard non polar | 33892256 | Foscarnet,3TMS,isomer #1 | C[Si](C)(C)OC(=O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 1410.9 | Standard polar | 33892256 | Foscarnet,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)P(=O)(O)O | 1548.0 | Semi standard non polar | 33892256 | Foscarnet,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OP(=O)(O)C(=O)O | 1615.7 | Semi standard non polar | 33892256 | Foscarnet,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)P(=O)(O)O[Si](C)(C)C(C)(C)C | 1816.4 | Semi standard non polar | 33892256 | Foscarnet,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)P(=O)(O)O[Si](C)(C)C(C)(C)C | 1718.3 | Standard non polar | 33892256 | Foscarnet,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)P(=O)(O)O[Si](C)(C)C(C)(C)C | 1828.7 | Standard polar | 33892256 | Foscarnet,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(=O)O | 1857.0 | Semi standard non polar | 33892256 | Foscarnet,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(=O)O | 1761.6 | Standard non polar | 33892256 | Foscarnet,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(=O)O | 1818.2 | Standard polar | 33892256 | Foscarnet,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2042.6 | Semi standard non polar | 33892256 | Foscarnet,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1976.8 | Standard non polar | 33892256 | Foscarnet,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1819.2 | Standard polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Foscarnet GC-MS (Non-derivatized) - 70eV, Positive | splash10-0059-9500000000-29e34b6d5b8cc1784ede | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Foscarnet GC-MS (1 TMS) - 70eV, Positive | splash10-0089-9400000000-9a00c96ad9c0d4c8c6e4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Foscarnet GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Foscarnet 10V, Positive-QTOF | splash10-0059-5900000000-d1fa15eab370c32d2fe7 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Foscarnet 20V, Positive-QTOF | splash10-001i-9000000000-45d4c79e5cb632ac5f31 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Foscarnet 40V, Positive-QTOF | splash10-001i-9000000000-ab711fe79e31c9cfd5c5 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Foscarnet 10V, Negative-QTOF | splash10-0089-9400000000-1dede2e854977c49e9cd | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Foscarnet 20V, Negative-QTOF | splash10-001i-9300000000-4cc1233e47347e183583 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Foscarnet 40V, Negative-QTOF | splash10-0a4i-3900000000-9457754caf0649be24ce | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Foscarnet 10V, Negative-QTOF | splash10-024i-9400000000-2bed6358f65878a8187f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Foscarnet 20V, Negative-QTOF | splash10-03di-9000000000-a79bd10f4cdbb7efec47 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Foscarnet 40V, Negative-QTOF | splash10-03di-9000000000-5afa5d3cea1d23978ed6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Foscarnet 10V, Positive-QTOF | splash10-003r-9700000000-463993cb255207248399 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Foscarnet 20V, Positive-QTOF | splash10-001i-9000000000-9bf8d71fcf21f56edb86 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Foscarnet 40V, Positive-QTOF | splash10-01q9-9000000000-0c8460c828950fec5438 | 2021-09-22 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Expected but not Quantified | Not Quantified | Not Available | Not Available | Taking drug identified by DrugBank entry DB00529 | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Taking drug identified by DrugBank entry DB00529 | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | DB00529 |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | C00000800 |
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Chemspider ID | 3297 |
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KEGG Compound ID | C06456 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Foscarnet |
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METLIN ID | Not Available |
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PubChem Compound | 3415 |
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PDB ID | PPF |
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ChEBI ID | 127780 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | Not Available |
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