2',3',5'-三-O-乙酰-2-氨基-6-氯嘌呤核苷 | 16321-99-6

• 物质功能分类: 生物化工 - 核苷类药物 - 核苷中间体
• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 嘌呤核苷
• 中文名称: 2',3',5'-三-O-乙酰-2-氨基-6-氯嘌呤核苷
• 中文别名: 2',3',5'-三-O-乙酰基-6-氯鸟苷；9-[2,3,5-三-o-乙酰基-beta-d-呋喃核糖]-2-氨基-6-氯嘌呤
• 英文名称: [3,4-Diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
• CAS: 16321-99-6
• 化学式: C₁₆H₁₈ClN₅O₇
• 分子量: 427.8
• InChiKey: HLVGVJFVAKPFOZ-UHFFFAOYSA-N

物化性质

• 熔点：
  146.0 to 150.0 °C
• 沸点：
  637.0±65.0 °C(Predicted)
• 密度：
  1.70±0.1 g/cm3(Predicted)
• 溶解度：
  可溶于二甲基亚砜、甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  29
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  158
• 氢给体数：
  1
• 氢受体数：
  11

安全信息

• 危险性防范说明：
  P261,P280,P305+P351+P338,P304+P340
• 危险性描述：
  H302

SDS

2',3',5'-Tri-O-acetyl-2-amino-6-chloropurine Riboside Revision number: 5
SAFETY DATA SHEET

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Section 1. IDENTIFICATION
2',3',5'-Tri-O-acetyl-2-amino-6-chloropurine Riboside
Product name:


5
Revision number:

---

Section 2. HAZARDS IDENTIFICATION
GHS classification
Not classified
PHYSICAL HAZARDS
Not classified
HEALTH HAZARDS
Not classified
ENVIRONMENTAL HAZARDS
GHS label elements, including precautionary statements
None
Pictograms or hazard symbols
No signal word
Signal word
None
Hazard statements
None
Precautionary statements:

---

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance
Substance/mixture:
2',3',5'-Tri-O-acetyl-2-amino-6-chloropurine Riboside
Components:
>97.0%(LC)(T)
Percent:
16321-99-6
CAS Number:
2-Amino-6-chloro-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)purine
Synonyms:
C16H18ClN5O7
Chemical Formula:

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Section 4. FIRST AID MEASURES
Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Inhalation:
Get medical advice/attention if you feel unwell.
Remove/Take off immediately all contaminated clothing. Rinse skin with
Skin contact:
water/shower. If skin irritation or rash occurs: Get medical advice/attention.
Rinse cautiously with water for several minutes. Remove contact lenses, if present
Eye contact:
and easy to do. Continue rinsing. If eye irritation persists: Get medical
advice/attention.
Get medical advice/attention if you feel unwell. Rinse mouth.
Ingestion:
A rescuer should wear personal protective equipment, such as rubber gloves and air-
Protection of first-aiders:
tight goggles.

---

Section 5. FIRE-FIGHTING MEASURES
Dry chemical, foam, water spray, carbon dioxide.
Suitable extinguishing
media:
Take care as it may decompose upon combustion or in high temperatures to
Specific hazards arising
generate poisonous fume.
from the chemical:
2',3',5'-Tri-O-acetyl-2-amino-6-chloropurine
Riboside

---

Section 5. FIRE-FIGHTING MEASURES
Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
method according to the surrounding situation is used. Uninvolved persons should
evacuate to a safe place. In case of fire in the surroundings: Remove movable
containers if safe to do so.
When extinguishing fire, be sure to wear personal protective equipment.
Special protective
equipment for firefighters:

---

Section 6. ACCIDENTAL RELEASE MEASURES
Use personal protective equipment. Keep people away from and upwind of spill/leak.
Personal precautions,
protective equipment and Entry to non-involved personnel should be controlled around the leakage area by
emergency procedures: roping off, etc.
Environmental precautions: Prevent product from entering drains.
Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
up: appropriate laws and regulations.

---

Section 7. HANDLING AND STORAGE
Precautions for safe handling
Handling is performed in a well ventilated place. Wear suitable protective equipment.
Technical measures:
Prevent dispersion of dust. Wash hands and face thoroughly after handling.
Use a local exhaust if dust or aerosol will be generated.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
Conditions for safe storage, including any
incompatibilities
Keep container tightly closed. Store in a cool and dark place.
Storage conditions:
Store away from incompatible materials such as oxidizing agents.
Comply with laws.
Packaging material:

---

Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Install a closed system or local exhaust as possible so that workers should not be
Engineering controls:
exposed directly. Also install safety shower and eye bath.
Personal protective equipment
Respiratory protection: Dust respirator. Follow local and national regulations.
Protective gloves.
Hand protection:
Safety glasses. A face-shield, if the situation requires.
Eye protection:
Skin and body protection: Protective clothing. Protective boots, if the situation requires.

---

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Solid
Physical state (20°C):
Crystal- Powder
Form:
Slightly pale yellow - Yellow
Colour:
No data available
Odour:
pH: No data available
Melting point/freezing point:148°C
No data available
Boiling point/range:
No data available
Flash point:
Flammability or explosive
limits:
No data available
Lower:
No data available
Upper:
No data available
Relative density:
Solubility(ies):
No data available
[Water]
No data available
[Other solvents]
2',3',5'-Tri-O-acetyl-2-amino-6-chloropurine
Riboside

---

Section 10. STABILITY AND REACTIVITY
Stable under proper conditions.
Chemical stability:
No special reactivity has been reported.
Possibility of hazardous
reactions:
Incompatible materials: Oxidizing agents
Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx), Hydrogen chloride
products:

---

Section 11. TOXICOLOGICAL INFORMATION
No data available
Acute Toxicity:
No data available
Skin corrosion/irritation:
No data available
Serious eye
damage/irritation:
No data available
Germ cell mutagenicity:
Carcinogenicity:
No data available
IARC =
No data available
NTP =
No data available
Reproductive toxicity:

---

Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
No data available
Fish:
No data available
Crustacea:
No data available
Algae:
Persistence / degradability: No data available
No data available
Bioaccumulative
potential(BCF):
Mobility in soil
No data available
Log Pow:
No data available
Soil adsorption (Koc):
No data available
Henry's Law
constant(PaM3/mol):

---

Section 13. DISPOSAL CONSIDERATIONS
Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system.
Observe all federal, state and local regulations when disposing of the substance.

---

Section 14. TRANSPORT INFORMATION
Does not correspond to the classification standard of the United Nations
Hazards Class:
Not listed
UN-No:

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Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
loading and unloading were prescribed.
2',3',5'-Tri-O-acetyl-2-amino-6-chloropurine
Riboside

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2',3',5'-三-O-乙酰-2-氨基-6-氯嘌呤核苷 生成 2,6-二氯-9-(2,3,5-三-O-乙酰基-beta-D-呋喃核糖基)-9H-嘌呤
  参考文献：
  名称：

  2-hydrazoadenosines and their utility for the treatmeat of vascular

  摘要：

  本发明揭示了一种化合物，其化学式为：##STR1## 其中R.sub.1为氢或者基团##STR2## 其中R.sub.3和R.sub.4相同或不同，为氢、C.sub.1到C.sub.12直链或支链烷基、C.sub.3到C.sub.7环烷基、C.sub.6到C.sub.10苯基，该苯基未被取代或被C.sub.1到C.sub.6直链或支链烷基、C.sub.1到C.sub.6直链或支链烷氧基、硝基、氨基、氨基取代的至少一个C.sub.1到C.sub.6直链或支链烷基或苯基、C.sub.2到C.sub.10芳基烷基、C.sub.4到C.sub.8杂芳基取代，其中所述杂原子为氮、磷、硫或氧，而R.sub.2为氢或与R.sub.5一起形成化学键，R为从葡萄糖、果糖、核糖、2-脱氧核糖、甘露糖、半乳糖、木糖和阿拉伯糖中选择的单糖基团。

  公开号：

  US05278150A1
• 作为产物：
  描述：

  Triacetylguanosine 生成 2',3',5'-三-O-乙酰-2-氨基-6-氯嘌呤核苷
  参考文献：
  名称：

  2-hydrazoadenosines and their utility for the treatmeat of vascular

  摘要：

  本发明揭示了一种化合物，其化学式为：##STR1## 其中R.sub.1为氢或者基团##STR2## 其中R.sub.3和R.sub.4相同或不同，为氢、C.sub.1到C.sub.12直链或支链烷基、C.sub.3到C.sub.7环烷基、C.sub.6到C.sub.10苯基，该苯基未被取代或被C.sub.1到C.sub.6直链或支链烷基、C.sub.1到C.sub.6直链或支链烷氧基、硝基、氨基、氨基取代的至少一个C.sub.1到C.sub.6直链或支链烷基或苯基、C.sub.2到C.sub.10芳基烷基、C.sub.4到C.sub.8杂芳基取代，其中所述杂原子为氮、磷、硫或氧，而R.sub.2为氢或与R.sub.5一起形成化学键，R为从葡萄糖、果糖、核糖、2-脱氧核糖、甘露糖、半乳糖、木糖和阿拉伯糖中选择的单糖基团。

  公开号：

  US05278150A1

文献信息

• A1 adenosine receptor agonists
  申请人：Elzein Elfatih

  公开号：US20070087994A1

  公开（公告）日：2007-04-19

  Disclosed are novel compounds that are A 1 adenosine receptor agonists, useful for treating various disease states, in particular tachycardia and atrial flutter, angina, diseases related to release of nonesterified fatty acids, and myocardial infarction.

  本发明涉及一种新型化合物，它是A1腺苷受体激动剂，可用于治疗各种疾病状态，特别是快速心跳和心房颤动，心绞痛，与非酯化脂肪酸释放相关的疾病以及心肌梗死。
• [EN] N-PYRAZOLE A2A RECEPTOR AGONISTS<br/>[FR] AGONISTES DU RECEPTEUR A2A N-PYRAZOLE
  申请人：CV THERAPEUTICS INC

  公开号：WO2000078779A2

  公开（公告）日：2000-12-28

  2-Adenosine N-pyrazole compounds having formula (1) and methods for using compounds as A2A receptor agonists to stimulate mammalian coronary vasodilatation for therapeutic purposes and for purposes of imaging the heart.

  具有式（1）的2-腺苷N-吡唑化合物，以及使用该化合物作为A2A受体激动剂刺激哺乳动物冠状动脉扩张用于治疗目的和心脏成像的方法。
• [EN] STABLE SOLID FORMS OF REGADENOSON<br/>[FR] FORMES SOLIDES STABLES DU RÉGADÉNOSON
  申请人：EUTICALS SPA

  公开号：WO2014167046A1

  公开（公告）日：2014-10-16

  A process for the preparation of the amorphous form of Regadenoson of formula (I) is disclosed together with new crystalline polymorphic forms E, F and G and methods for their preparation. Regadenoson amorphous form can be prepared in mild reaction conditions with high chemical purity (>99.6%) and high stability to the heating. A particularly thermodynamically stable anhydrous crystalline form of Regadenoson (form G) is also disclosed, provided with high stability not when exposed to 90% RH at 25°C for 96 hour, but also to the heating up to 200°C.

  本发明揭示了制备Regadenoson非晶态形式的方法，其化学式为（I），并且揭示了新的结晶多态形式E、F和G以及它们的制备方法。 Regadenoson非晶态形式可以在温和的反应条件下制备，具有高化学纯度（> 99.6％）和高热稳定性。特别是，本发明还揭示了一种热力学稳定性特别高的无水晶体形式G的Regadenoson，不仅在25°C下暴露于90％RH 96小时时稳定性高，而且在加热至200°C时也很稳定。
• [EN] INDUCTION OF PHARMACOLOGICAL STRESS WITH ADENOSINE RECEPTOR AGONISTS<br/>[FR] INDUCTION DE CONTRAINTE PHRAMACOLOGIQUE AU MOYEN D'AGONISTES DU RECEPTEUR DE L'ADENOSINE
  申请人：UNIV VIRGINIA

  公开号：WO2000078774A2

  公开（公告）日：2000-12-28

  A method is provided employing A 2a adenosine receptor agonists of formula (I) vasodilators to detect the presence and assess the severity of coronary artery stenosis.

  提供一种方法，使用公式（I）的A 2a腺苷受体激动剂作为血管扩张剂来检测冠状动脉狭窄的存在并评估其严重程度。
• 2-hydrazoadenosines and their utility for the treatmeat of vascular
  申请人：Whitby Research, Inc.

  公开号：US05278150A1

  公开（公告）日：1994-01-11

  The present invention discloses a compound of the formula: ##STR1## where R.sub.1 is hydrogen or the group ##STR2## where R.sub.3 and R.sub.4 are the same or different and are hydrogen, C.sub.1 to C.sub.12 linear or branched alkyl, C.sub.3 to C.sub.7 cycloalkyl, C.sub.6 to C.sub.10 aryl unsubstituted or substituted with C.sub.1 to C.sub.6 linear or branched alkyl, C.sub.1 to C.sub.6 linear or branched alkoxy, nitro, amino, amino substituted with at least one C.sub.1 to C.sub.6 linear or branched alkyl or phenyl, C.sub.2 to C.sub.10 aralkyl, C.sub.4 to C.sub.8 heteroaryl wherein said heteroatom is nitrogen, phosphorous, sulfur or oxygen, and R.sub.2 is hydrogen, or taken together with R.sub.5, forms a chemical bond, and R is a monosaccharide radical selected from the group consisting essentially of glucose, fructose, ribose, 2-deoxyribose, mannose, galactose, xylose and arabinose.

  本发明揭示了一种化合物，其化学式为：##STR1## 其中R.sub.1为氢或者基团##STR2## 其中R.sub.3和R.sub.4相同或不同，为氢、C.sub.1到C.sub.12直链或支链烷基、C.sub.3到C.sub.7环烷基、C.sub.6到C.sub.10苯基，该苯基未被取代或被C.sub.1到C.sub.6直链或支链烷基、C.sub.1到C.sub.6直链或支链烷氧基、硝基、氨基、氨基取代的至少一个C.sub.1到C.sub.6直链或支链烷基或苯基、C.sub.2到C.sub.10芳基烷基、C.sub.4到C.sub.8杂芳基取代，其中所述杂原子为氮、磷、硫或氧，而R.sub.2为氢或与R.sub.5一起形成化学键，R为从葡萄糖、果糖、核糖、2-脱氧核糖、甘露糖、半乳糖、木糖和阿拉伯糖中选择的单糖基团。