| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-09-30 22:19:24 UTC |
|---|
| Update Date | 2020-05-21 16:29:01 UTC |
|---|
| MCDB ID | BMDB0000079 |
|---|
| Secondary Accession Numbers | |
|---|
| Metabolite Identification |
|---|
| Common Name | Dihydrothymine |
|---|
| Description | Dihydrothymine belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.). Dihydrothymine is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Dihydrothymine exists in all living organisms, ranging from bacteria to humans. Dihydrothymine is a potentially toxic compound. |
|---|
| Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 5,6-Dihydro-5-methyluracil | ChEBI | | 5-Methyl-5,6-dihydrouracil | ChEBI | | 5,6-Dihydrothymine | HMDB, MeSH | | 5-Methyl-hydrouracil | HMDB | | 5-Methyldihydropyrimidine-2,4(1H,3H)-dione | HMDB | | dihydro-5-Methyl-2,4(1H,3H)-pyrimidinedione | HMDB | | 5-Methyldihydrouracil | MeSH, HMDB | | 5,6-Dihydrothymine, (S)-isomer | MeSH, HMDB |
|
|---|
| Chemical Formula | C5H8N2O2 |
|---|
| Average Molecular Weight | 128.1292 |
|---|
| Monoisotopic Molecular Weight | 128.05857751 |
|---|
| IUPAC Name | Not Available |
|---|
| Traditional Name | Not Available |
|---|
| CAS Registry Number | 696-04-8 |
|---|
| SMILES | Not Available |
|---|
| InChI Identifier | InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9) |
|---|
| InChI Key | NBAKTGXDIBVZOO-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.). |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Diazines |
|---|
| Sub Class | Pyrimidines and pyrimidine derivatives |
|---|
| Direct Parent | Hydropyrimidines |
|---|
| Alternative Parents | |
|---|
| Substituents | - 5,6-dihydropyrimidine
- Hydropyrimidine
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aliphatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aliphatic heteromonocyclic compounds |
|---|
| External Descriptors | |
|---|
| Physical Properties |
|---|
| State | Solid |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | Not Available |
|---|
| Spectra |
|---|
| |
|---|
| Concentrations |
|---|
| |
| Detected but not Quantified | Not Applicable | | | details |
|
|---|
| External Links |
|---|
| HMDB ID | HMDB0304210 |
|---|
| DrugBank ID | Not Available |
|---|
| Phenol Explorer Compound ID | Not Available |
|---|
| FoodDB ID | FDB030555 |
|---|
| KNApSAcK ID | C00052265 |
|---|
| Chemspider ID | 84456 |
|---|
| KEGG Compound ID | C00906 |
|---|
| BioCyc ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PubChem Compound | Not Available |
|---|
| PDB ID | Not Available |
|---|
| ChEBI ID | 27468 |
|---|
| References |
|---|
| Synthesis Reference | Yamane, Tetsuo; Wyluda, Benjamin J.; Shulman, Robert G. Dihydrothymine from ultraviolet-irradiated DNA. Proceedings of the National Academy of Sciences of the United States of America (1967), 58(2), 439-42. |
|---|
| Material Safety Data Sheet (MSDS) | Download (PDF) |
|---|
| General References | - Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. [PubMed:23438684 ]
|
|---|
