Grundinformationen
- CAS
696-04-8- Standard-SMILES
CC1CNC(=O)NC1=O- InChIKey
NBAKTGXDIBVZOO-UHFFFAOYSA-N- Summenformel
- C5H8N2O2
- Durchschnittliche Molmasse
- 128,13 g/mol
- Monoisotopische Masse
- 128,0585775
Überblick
5,6-dihydrothymine is a pyrimidone obtained by formal addition of hydrogen across the 5,6-position of thymine. It has a role as a metabolite, a mouse metabolite and a human metabolite. It is functionally related to a thymine.
Namen und Bezeichner
- Bevorzugter Name
- Dihydrothymine
- IUPAC
- 5-methyl-1,3-diazinane-2,4-dione
- Lokaler Name
- 5,6-Dihydro-5-methyluracil
- Englischer Name
- DIHYDROTHYMINE
- Summenformel
- C5H8N2O2
- Molmasse
- 128.13
Namen und Synonyme
Dihydrothymine5,6-Dihydro-5-methyluracil696-04-85,6-Dihydrothymine5-Methyl-5,6-dihydrouracil5-Methyldihydropyrimidine-2,4(1H,3H)-dione5-methyl-1,3-diazinane-2,4-dioneHydrouracil, 5-methyl-2,4(1H,3H)-Pyrimidinedione, dihydro-5-methyl-Z51MHT1W75NSC-44131CHEBI:27468
Weitere Namen anzeigen
NSC 44131HydrothyMinAURORA KA-38605-MethylhydrouracilDIHYDROTHYMINE USP/EP/BPdihydrothymine crystalline
5-methyldihydrouracilRefChem:587774211-787-75,6-dihydro thymineMFCD000231595,6-Dihydro-5-methyl-2,4-dioxypyrimidine5,6-Dihydro-2,4-dihydroxy-5-methylpyrimidine5-methyl-1,3,5,6-tetrahydropyrimidine-2,4-dione
Datenbank-Bezeichner
- CAS
696-04-8- PubChem CID
- 93556
- DTXSID
DTXSID30862375- ChEBI
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,6
- Polarare Oberfläche (TPSA)
- 58,2 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 155
Experimentelle und physikochemische Eigenschaften
Collision Cross Section131.2 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physikochemische Eigenschaften
- Schmelzpunkt
- 263 · 263-265°C
- Dichte
- 1.149 · 1.149±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- Löslichkeit
- Soluble in dimethyl sulfoxide.
- pka
- 12.13 · 12.13±0.40(Predicted)
- Aggregatzustand
- Solid
- Farbe
- White to Off-White
- BRN
- 81983 · 81983
- CAS Datenbank
- 696 · 696-04-8(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Toxikologische Informationen
Toxicity Summary
Dihydropyrimidine dehydrogenase catalyzes the reduction of thymine to 5, 6-dihydrothymine then dihydropyrimidinase hydrolyzes 5, 6-dihydrothymine to N-carbamyl-b-alanine. Finally, beta-ureidopropionase catalyzes the conversion of N-carbamyl-b-alanine to beta-alanine. Accumulation of dihydrothymine in the body has been shown to be toxic.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Sicherheitsdaten
- safety_code
- 22-24/25
Chemie und Industrie
Verwendung und Herstellung
UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
Anwendungen
Verwenden5,6-Dihydrothymine is a derivative of Thymine, a nucleobase in the nucleic acid of DNA . 5,6-Dihydrothymine is a radiolysis product of DNA.
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