9H-Purin-6-amine,9-(5-O-phosphono-b-D-arabinofuranosyl)-

物化性质

外观与性状：

白色结晶粉末

密度：

2.32 g/cm3

熔点：

213ºC

沸点：

798.5ºC at 760 mmHg

闪点：

436.7°C

蒸汽压：

6.7E-27mmHg at 25°C

存储条件/存储方法：

库房通风低温干燥

稳定性相关：

常温常压下稳定

其它信息：

1. 性状：白色晶体粉末

2. 密度（g/mL,20℃）：未确定

3. 相对蒸汽密度（g/mL,空气=1）：未确定

4. 熔点（ºC）：213

5. 沸点（ºC,常压）：未确定

6. 沸点（ºC,KPa）：未确定

7. 折射率：未确定

8. 闪点（ºC）：205

9. 比旋光度（º）：未确定

10. 自燃点或引燃温度（ºC）：未确定

11. 蒸气压（Pa,20ºC）：未确定

12. 饱和蒸气压（KPa,25ºC）：未确定

13. 燃烧热（KJ/mol）：未确定

14. 临界温度（ºC）：未确定

15. 临界压力（KPa）：未确定

16. 油水（辛醇/水）分配系数的对数值：未确定

17. 爆炸上限（%,V/V）：未确定

18. 爆炸下限（%,V/V）：未确定

19. 溶解性：未确定

安全信息

外观与性状：

白色结晶粉末

密度：

2.32 g/cm3

熔点：

213ºC

沸点：

798.5ºC at 760 mmHg

闪点：

436.7°C

蒸汽压：

6.7E-27mmHg at 25°C

存储条件/存储方法：

库房通风低温干燥

稳定性相关：

常温常压下稳定

其它信息：

1. 性状：白色晶体粉末

2. 密度（g/mL,20℃）：未确定

3. 相对蒸汽密度（g/mL,空气=1）：未确定

4. 熔点（ºC）：213

5. 沸点（ºC,常压）：未确定

6. 沸点（ºC,KPa）：未确定

7. 折射率：未确定

8. 闪点（ºC）：205

9. 比旋光度（º）：未确定

10. 自燃点或引燃温度（ºC）：未确定

11. 蒸气压（Pa,20ºC）：未确定

12. 饱和蒸气压（KPa,25ºC）：未确定

13. 燃烧热（KJ/mol）：未确定

14. 临界温度（ºC）：未确定

15. 临界压力（KPa）：未确定

16. 油水（辛醇/水）分配系数的对数值：未确定

17. 爆炸上限（%,V/V）：未确定

18. 爆炸下限（%,V/V）：未确定

19. 溶解性：未确定

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

AU6204000

CHEMICAL NAME :

Adenine, 9-beta-D-arabinofuranosyl-, 5'-(dihydrogen phosphate)

CAS REGISTRY NUMBER :

29984-33-6

LAST UPDATED :

199509

DATA ITEMS CITED :

3

MOLECULAR FORMULA :

C10-H14-N5-O7-P

MOLECULAR WEIGHT :

347.26

WISWESSER LINE NOTATION :

T56 BN DN FN HNJ IZ D- BT5OTJ CQ DQ E1OPQQO

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1700 mg/kg

TOXIC EFFECTS :

Liver - other changes

REFERENCE :

ANYAA9 Annals of the New York Academy of Sciences. (New York Academy of Sciences, 2 E. 63rd St., New York, NY 10021) V.1- 1877- Volume(issue)/page/year: 284,6,1977

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1200 mg/kg

TOXIC EFFECTS :

Liver - other changes

REFERENCE :

ANYAA9 Annals of the New York Academy of Sciences. (New York Academy of Sciences, 2 E. 63rd St., New York, NY 10021) V.1- 1877- Volume(issue)/page/year: 284,6,1977 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intramuscular

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

2800 mg/kg/28D-I

TOXIC EFFECTS :

Behavioral - food intake (animal)

REFERENCE :

TOXID9 Toxicologist. (Soc. of Toxicology, Inc., 475 Wolf Ledge Parkway, Akron, OH 44311) V.1- 1981- Volume(issue)/page/year: 3,1,1983

毒理学数据：

1、 急性毒性：大鼠腹腔LD50：1700mg/kg

大鼠静脉注射LD50：1200mg/kg

2、 其他多剂量毒性：大鼠肌肉TDLo：2800mg/kg/28D-I

生态数据：

若无政府许可，勿将材料排入周围环境。

MSDS

Name:	Adenine-9-Beta-D-Arabinofuranoside- 5 -Monophosphate 98% Material Safety Data Sheet
Synonym:	9-(5-O-Phosphono-3-D-Arabinofuranosyl)-9H-Purin-6-Amine; Arabinosyladenine Monophosphate
CAS:	29984-33-6

Section 1 - Chemical Product   MSDS Name:Adenine-9-Beta-D-Arabinofuranoside- 5 -Monophosphate 98% Material Safety Data Sheet
Synonym:9-(5-O-Phosphono-3-D-Arabinofuranosyl)-9H-Purin-6-Amine; Arabinosyladenine Monophosphate
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
29984-33-6	Adenine-9--D-Arabinofuranoside-5'-Mon	98	249-990-8

Hazard Symbols: XN
Risk Phrases: 20/22
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation and if swallowed.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. May cause central nervous system effects.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.
Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 29984-33-6: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Crystalline powder
Color: white
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 213 deg C
Autoignition Temperature: Not applicable.
Flash Point: 205 deg C ( 401.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: 205 deg C
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H14N5O7P
Molecular Weight: 347.22
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, oxides of phosphorus, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 29984-33-6: AU6204000 LD50/LC50:
Not available.
Carcinogenicity:
Adenine-9--D-Arabinofuranoside-5'-Monophosphate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
 
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/22 Harmful by inhalation and if swallowed.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 37/39 Wear suitable gloves and eye/face
protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 29984-33-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 29984-33-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 29984-33-6 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据

计算化学数据

1、 疏水参数计算参考值（XlogP）：-3.5

2、 氢键供体数量：5

3、 氢键受体数量：11

4、 可旋转化学键数量：4

5、 互变异构体数量：3

6、 拓扑分子极性表面积（TPSA）：186

7、 重原子数量：23

8、 表面电荷：0

9、 复杂度：481

10、同位素原子数量：0

11、确定原子立构中心数量：4

12、不确定原子立构中心数量：0

13、确定化学键立构中心数量：0

14、不确定化学键立构中心数量：0

15、共价键单元数量：1