| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 18:26:41 UTC |
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| Update Date | 2016-11-09 01:17:27 UTC |
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| Accession Number | CHEM022280 |
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| Identification |
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| Common Name | Oxtriphylline |
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| Class | Small Molecule |
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| Description | Oxtriphylline is the choline salt form of . Once in the body, theophylline is released and acts as a phosphodiesterase inhibitor, adenosine receptor blocker, and histone deacetylase activator. Its main physiological reponse is to dilate the bronchioles. As such, oxytriphylline is indicated mainly for asthma, bronchospasm, and COPD (i.e. all the same indications as the other theophyllines). It is marketed under the name Choledyl SA, and several forms of oxytriphylline have been discontinued. In the US, oxtriphylline is no longer available. |
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| Contaminant Sources | - HMDB Contaminants - Urine
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Choline theophyllinate | Kegg | | Choline theophylline | Kegg | | Theophyline and choline | Kegg | | Theocolin | Kegg | | Choline theophyllinic acid | Generator | | Theophyline - choline mixt | KEGG |
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| Chemical Formula | C12H21N5O3 |
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| Average Molecular Mass | 283.327 g/mol |
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| Monoisotopic Mass | 283.164 g/mol |
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| CAS Registry Number | 4499-40-5 |
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| IUPAC Name | (2-hydroxyethyl)trimethylazanium; 1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-ide |
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| Traditional Name | 1,3-dimethyl-2,6-dioxo-7H-purin-7-ide; choline |
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| SMILES | C[N+](C)(C)CCO.CN1C2=C([N-]C=N2)C(=O)N(C)C1=O |
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| InChI Identifier | InChI=1S/C7H8N4O2.C5H14NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5-7/h3H,1-2H3,(H,8,9,12);7H,4-5H2,1-3H3/q;+1/p-1 |
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| InChI Key | RLANKEDHRWMNRO-UHFFFAOYSA-M |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Imidazopyrimidines |
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| Sub Class | Purines and purine derivatives |
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| Direct Parent | Xanthines |
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| Alternative Parents | |
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| Substituents | - Xanthine
- 6-oxopurine
- Purinone
- Alkaloid or derivatives
- Choline
- Pyrimidone
- Pyrimidine
- Heteroaromatic compound
- Tetraalkylammonium salt
- Vinylogous amide
- Azole
- Quaternary ammonium salt
- Imidazole
- 1,2-aminoalcohol
- Urea
- Lactam
- Azacycle
- Alkanolamine
- Organic oxide
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organopnictogen compound
- Organic zwitterion
- Amine
- Organic salt
- Alcohol
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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| Molecular Framework | Not Available |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS ( TMS) - 70eV, Positive | splash10-05g0-9300000000-ca1b0086d4882b00b395 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | DB01303 |
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| HMDB ID | HMDB0015415 |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Choline theophyllinate |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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