5-Methyluracil
Thymine
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Grundinformationen
- CAS
2792-47-4- Standard-SMILES
Cc1c[nH]c(=O)[nH]c1=O- InChIKey
RWQNBRDOKXIBIV-UHFFFAOYSA-N- Summenformel
- C5H6N2O2
- Durchschnittliche Molmasse
- 126,11 g/mol
- Monoisotopische Masse
- 126,04292743
Überblick
Thymine is a pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group. It has a role as a mouse metabolite, an Escherichia coli metabolite and a human metabolite. It is a pyrimidine nucleobase and a pyrimidone.
Namen und Bezeichner
- Bevorzugter Name
- Thymine
- IUPAC
- 5-methyl-1H-pyrimidine-2,4-dione
- Lokaler Name
- 5-Methyluracil
- Englischer Name
- Thymine
- Summenformel
- C5H6N2O2
- Molmasse
- 126.11
Namen und Synonyme
thymine65-71-45-methyluracil2,4-Dihydroxy-5-methylpyrimidineThyminThymine anhydrate5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione2,4(1H,3H)-Pyrimidinedione, 5-methyl-Thymin (purine base)5-methyl-1H-pyrimidine-2,4-dione5-methyl-2,4(1H,3H)-pyrimidinedioneDTXSID4052342
Weitere Namen anzeigen
5-Methylpyrimidine-2,4(1H,3H)-dione5-Methyl-2,4-dioxypyrimidineZidovudine Related CoMpound C4(1H,3H)-Pyrimidinedione,5-methyl-2hymine
QR26YLT7LTNSC14705CHEBI:17821NSC-14705DTXCID4030914NSC-1686635 MethyluracilRefChem:6308
Datenbank-Bezeichner
- CAS
2792-47-4、65-71-4- PubChem CID
- 1135
- DTXSID
DTXSID4052342- ChEMBL
CHEMBL993- ChEBI
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- 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
- 195
Experimentelle und physikochemische Eigenschaften
Chemical ClassesBiological Agents -> Nucleic Acids and Derivatives
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesCoriolis coupling
LogP-0.62
Solubility3.82 mg/mL
Melting Point320 °C
Vapor Pressure0.00000133 [mmHg]
Physical Description
Solid; [Merck Index] White crystalline powder; [Alfa Aesar MSDS]
Solid
Ionization Efficiency
Positive
1.16
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Collision Cross Section
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
This chemical does not meet GHS hazard criteria for 57.1% (4 of 7) of all reports.
Warning
H319 (42.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: 2,4(1H,3H)-Pyrimidinedione, 5-methyl-
2,4(1H,3H)-Pyrimidinedione, 5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2,4(1H,3H)-Pyrimidinedione, 5-methyl-: Environment tier I assessment
Hazards SummaryMay cause eye irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesEye Irrit. 2A (42.9%)
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29335990
- RTECS-Nr.
- XP2100000
- risk_code
- 36-36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25-37/39-26
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Tissue LocationsEpidermis
Cellular LocationsExtracellular
Metabolite PathwaysBeta Ureidopropionase Deficiency
Verwendung und Herstellung
UsesComponent of nucleic acids; Used in biochemical research; [Merck Index]
General Manufacturing Information2,4(1H,3H)-Pyrimidinedione, 5-methyl-: ACTIVE
Anwendungen
VerwendenThymine is a nitrogenous base component in the nucleic acid of DNA.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Zugehörige Reaktionen
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