1,7-二氢-6-巯基-6H-嘌呤3-氧化物
- 中文名称：
- 1,7-二氢-6-巯基-6H-嘌呤3-氧化物
- 中文别名：
- 1,7-二氢-6-巯基-6H-嘌呤3-氧化物
- 英文名称：
- 6H-Purine-6-thione,1,2,3,9-tetrahydro-, 3-oxide
- 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-N3
- 安全术语：
- Poison by intraperitoneal route. An experimental teratogen. When heated to decomposition it emits very toxic fumes of SOx and NOx. See also MERCAPTANS.
- 分子结构式：
-
- SDS：
- 查看
1,7-二氢-6-巯基-6H-嘌呤3-氧化物 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
1,7-二氢-6-巯基-6H-嘌呤3-氧化物 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
1,7-二氢-6-巯基-6H-嘌呤3-氧化物 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
