- 中文别名：1,7-二氢-6-巯基-6H-嘌呤3-氧化物
- 中文释义：1,7-二氢-6-巯基-6H-嘌呤3-氧化物
- 英文别名：3-hydroxy-7H-purine-6-thione;
6-Mercaptopurine oxide;
6-Mercaptopurine 3-oxide;
Mercaptopurine 3-N-oxide;
6-Mercaptopurine 3-N-oxide;
6-Mercapto-purin-3-N-oxid;
6-Mercapto-purin-3-oxid;
FDA 0188;
Purin-6-thiol,3-N-oxide;
Purine-6-thiol,3-oxide;
3-oxy-1,7(9)-dihydro-purine-6-thione - cas No.：145-95-9
- 分子式：C5H4N4OS
- 分子量：168.19
- 精确分子量：168.01100
- PSA：105.83000
- InChI：The Key: ICTLMLWIYODPNV-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.93g/cm3
- 沸点：
- 583.2ºC at 760mmHg
- 闪点：
- 306.5ºC
- 折射率：
- 1.945
- 蒸汽压：
- 1.91E-14mmHg at 25°C
安全信息
- 密度：
- 1.93g/cm3
- 沸点：
- 583.2ºC at 760mmHg
- 闪点：
- 306.5ºC
- 折射率：
- 1.945
- 蒸汽压：
- 1.91E-14mmHg at 25°C
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- UP0525000
- CHEMICAL NAME :
- Purin-6-thiol, 3-N-oxide
- CAS REGISTRY NUMBER :
- 145-95-9
- LAST UPDATED :
- 198910
- DATA ITEMS CITED :
- 3
- MOLECULAR FORMULA :
- C5-H4-N4-O-S
- MOLECULAR WEIGHT :
- 168.19
- WISWESSER LINE NOTATION :
- T56 BM DN FN HNJ FO ISH
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 :
- 250 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- ARPAAQ Archives of Pathology. (Chicago, IL) V.5(3)-50(3), 1928-50; V.70-99, 1960-75. For publisher information, see APLMAS. Volume(issue)/page/year: 86,395,1968 ** REPRODUCTIVE DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 100 mg/kg
- SEX/DURATION :
- female 11 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue) Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Specific Developmental Abnormalities - urogenital system
- REFERENCE :
- ARPAAQ Archives of Pathology. (Chicago, IL) V.5(3)-50(3), 1928-50; V.70-99, 1960-75. For publisher information, see APLMAS. Volume(issue)/page/year: 86,395,1968
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 100 mg/kg
- SEX/DURATION :
- female 11 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Embryo or Fetus - fetal death
- REFERENCE :
- ARPAAQ Archives of Pathology. (Chicago, IL) V.5(3)-50(3), 1928-50; V.70-99, 1960-75. For publisher information, see APLMAS. Volume(issue)/page/year: 86,395,1968
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）:-0.2
2.氢键供体数量:2
3.氢键受体数量:3
4.可旋转化学键数量:0
5.互变异构体数量:3
6.拓扑分子极性表面积96.6
7.重原子数量:11
8.表面电荷:0
9.复杂度:219
10.同位素原子数量:0
11.确定原子立构中心数量:0
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