ウラシル-5-D1
Uracil
データを補完しています。しばらくしてからページを更新すると最新の内容を表示できます
基本情報
- CAS
24897-50-5- 標準SMILES
O=c1cc[nH]c(=O)[nH]1- InChIKey
ISAKRJDGNUQOIC-UHFFFAOYSA-N- 分子式
- C4H4N2O2
- 平均分子量
- 112.09 g/mol
- 単同位体質量
- 112.02727738
概要
Uracil is a common and naturally occurring pyrimidine nucleobase in which the pyrimidine ring is substituted with two oxo groups at positions 2 and 4. Found in RNA, it base pairs with adenine and replaces thymine during DNA transcription. It has a role as a prodrug, an allergen, a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a human metabolite and a Daphnia magna metabolite. It is a pyrimidine nucleobase and a pyrimidone. It is a tautomer of a (4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one.
名称と識別子
- 優先名称
- Uracil
- IUPAC
- 1H-pyrimidine-2,4-dione
- 現地名
- ウラシル-5-D1
- 英語名
- URACIL-5-D1
- 分子式
- C4H3DN2O2
- 分子量
- 113.09
名称と別名
uracil66-22-8pyrimidine-2,4(1H,3H)-dione2,4(1H,3H)-PyrimidinedionePyrodPirodHybar X2,4-Dioxopyrimidine2,4-Pyrimidinedione1H-Pyrimidine-2,4-dione1,2,3,4-tetrahydropyrimidine-2,4-dioneDTXSID4021424
名称をさらに表示
ウラシル-5-D1ウラシル‐5‐D1Nsc29742Uracil-5-Uracil-5-DURACIL-5-D1[6-2H]-UracilURACIL (5-D, 98%)
56HH86ZVCTNSC-3970SQ-6201SQ-7726SQ-8493CHEBI:17568BMS-205603-01NSC3970
データベース識別子
- CAS
24897-50-5、2920-92-5、51953-14-1、51953-20-9、66-22-8- PubChem CID
- 1174
- DTXSID
DTXSID4021424- ChEMBL
CHEMBL566- ChEBI
CHEBI:17568- UNII
- 56HH86ZVCT
- EC Number
- 200-621-9
- Nikkaji
- J4.842I
物性
構造計算による物性補完中
- XLogP
- -1.1
- 極性表面積
- 58.2 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 2
- 回転可能結合数
- 0
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 161
実験および物理化学的性質
Chemical ClassesBiological Agents -> Nucleic Acids and Derivatives
Drugs
Pharmaceuticals -> Listed in ZINC15
Pharmaceuticals
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP
-1.07
-1.0
Solubility3.6 mg/mL
Melting Point330 °C
Physical Description
Solid; [Merck Index] White powder; [Alfa Aesar MSDS]
Solid
Ionization Efficiency
Positive
0.68
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Dissociation Constants9.45
Collision Cross Section
126.98 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
115 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine]
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 82.4% (14 of 17) of all reports.
Warning
H315 (11.8%): 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)
Aggregated GHS information provided per 17 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
REACH registered substance: Dihydroxypyrimidine (EC: 454-380-1)
REACH registered substance: Uracil (EC: 200-621-9)
2,4(1H,3H)-Pyrimidinedione: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2,4(1H,3H)-Pyrimidinedione: Environment tier I assessment
Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Uracil.
Hazard Classes and CategoriesSkin Irrit. 2 (11.8%)
化学と産業
薬理情報
Tissue LocationsAll Tissues
Cellular LocationsExtracellular
Metabolite PathwaysBeta Ureidopropionase Deficiency
用途と製造
Uses
Produced by hydrolysis of nucleic acids; Used in biochemical research; [Merck Index]
Use (kg; approx.) in Germany (2009): >10
General Manufacturing Information2,4(1H,3H)-Pyrimidinedione: ACTIVE
応用分野
使用Uracil-d can be used to treat Hepatitis C, HSV, RSV, HCV, and as an anti-tumor agent.
関連反応
164 件
化合物ノート
読み込み中…