基本情報
- CAS
50-90-8- 標準SMILES
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Cl- InChIKey
NJCXGFKPQSFZIB-RRKCRQDMSA-N- 分子式
- C9H11ClN2O5
- 平均分子量
- 262.65 g/mol
- 単同位体質量
- 262.0356491
名称と識別子
- 優先名称
- 5-Chloro-2'-deoxyuridine
- IUPAC
- 5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
- 現地名
- 2'-デオキシ-5-クロロウリジン
- 英語名
- 5-Chloro-2'-deoxyuridine
- 分子式
- C9H11ClN2O5
- 分子量
- 262.65
名称と別名
5-Chloro-2'-deoxyuridine50-90-8Chlorodeoxyuridine5-ChlorodeoxyuridineUridine, 5-chloro-2'-deoxy-2'-Deoxy-5-chlorouridine55N9ZEH8KSNSC-749426RefChem:534338623-009-7CldU5-Chloro-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione
名称をさらに表示
5-クロロ-2'-デオキシウリジンクロロデオキシウリジン2'-デオキシ-5-クロロウリジン5-クロロ-2′-デオキシウリジン2′-デオキシ-5-クロロウリジン5-クロロ-1-[(2R,4S,5R)-4-ヒドロキシ-5-(ヒドロキシメチル)オキソラン-2-イル]-1,2,3,4-テトラヒドロピリミジン-2,4-ジオンCLUDRNSC-371331, CDC5-Chlorodeoxyuridin5-CHLORODESOXYURIDINE5-chloro-2’-deoxy-uridin5-Chloro-2’-deoxyuridine
MFCD000065315-Chloro-2 -deoxyuridineCHEMBL505732AKOS027447511NSC 7494265-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione5-Chlorodeoxyuridine;CldU
データベース識別子
- CAS
50-90-8- PubChem CID
- 65510
- DTXSID
DTXSID50964486- ChEMBL
CHEMBL505732- UNII
- 55N9ZEH8KS
- EC Number
- 623-009-7
- Nikkaji
- J49.656A
物性
構造計算による物性
- XLogP
- -0.7
- 極性表面積
- 99.1 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 5
- 回転可能結合数
- 2
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 386
実験および物理化学的性質
Chemical ClassesBiological Agents -> Nucleic Acids and Derivatives
Physical DescriptionSolid; [Sigma-Aldrich MSDS]
物理化学的性質
- 融点
- 176 · 176-179°C
- 比重(密度)
- 1.5507 · 1.5507 (rough estimate)
- 屈折率
- 1.65 · 1.6500 (estimate)
- 貯蔵温度
- -20 °C · -20°C
- 溶解性
- DMSO（微量）、メタノール（微量）、水（微量）
- 外見
- 個体
- 酸解離定数(Pka)
- 7.73 · 7.73±0.10(Predicted)
- 色
- ホワイトからオフホワイト
- InChI
- InChI=1S/C9H11ClN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
- InChIKey
- NJCXGFKPQSFZIB-RRKCRQDMSA-N
- SMILES
- OC[C@H]1O[C@@H](N2C=C(Cl)C(=O)NC2=O)C[C@@H]1O
- CAS データベース
- 50 · 50-90-8(CAS DataBase Reference)
化学的性質
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazards Summary
Teratogenicity observed in rats administered 125-1,000 mg/kg on day 12 of gestation; [Shepard's Catalog of Teratogenic Agents] Intraperitoneal LD50 (rat) = 2,000 mg/kg; [RTECS] May cause irritation; Harmful by ingestion, inhalation, and skin absorption; Suspected carcinogen; [Sigma-Aldrich MSDS] See Uridine.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
安全データ
- wgk
- 3
- rtecs
- YU7400000
- hs_code
- 29349990
- risk_code
- 20/21/22-40
- hazard_code
- Xn
- safety_code
- 36/37/39-45
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
説明5-Chloro-2''-deoxyuridine (CldU) is a thymidine analog that is readily incorporated, following phosphorylation, into newly synthesized DNA in place of thymidine. Like 5-bromo-2’-deoxyuridine and 5-iodo-2’-deoxyuridine, CldU can be detected immunologically in cells and tissues. CldU can also be added to cells or tissues sequentially with another thymidine analog to label temporally distinct populations. The insertion of thymidine analogs, including CldU, can significantly alter DNA processing and replication, so these analogs have also been used as mutagens, clastogens, and antiviral compounds.
使用5-Chloro-2'-deoxyuridine (CldU) is a thymidine analog that is readily incorporated, following phosphorylation, into newly synthesized DNA in place of thymidine. Like 5-bromo-2’-deoxyuridine and 5-iodo-2’-deoxyuridine, CldU can be detected immunologically in cells and tissues. CldU can also be added to cells or tissues sequentially with another thymidine analog to label temporally distinct populations. The insertion of thymidine analogs, including CldU, can significantly alter DNA processing and replication, so these analogs have also been used as mutagens, clastogens, and antiviral compounds.[Cayman Chemical]
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上流原料
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