6-氯-2-羟基-9-(2,3,5-三-O-乙酰基-β-D-呋核亚硝脲)嘌呤 | 161923-50-8
6-氯-2-羟基-9-(2,3,5-三-O-乙酰基-β-D-呋核亚硝脲)嘌呤
6-Chloro-2-hydroxy-9-(2’,3’,5’-tri-O-acetyl-β-D-ribofuranosyl)purine
161923-50-8
C16H17N4O8Cl
428.78118
名称和标识符
InChIKey |
UDPLUTIBYLKPII-UHFFFAOYSA-N |
Inchi |
InChI=1S/C16H17ClN4O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(17)19-16(25)20-14(10)21/h5,9,11-12,15H,4H2,1-3H3,(H,19,20,25) |
SMILES |
CC(OCC1OC(N2C=NC3=C(N=C(N=C23)O)Cl)C(OC(=O)C)C1OC(=O)C)=O |
别名信息
- 中文别名 -
- 5,6-二氢甲氧醉椒素
- 6-氯-2-羟基-9-(2,3,5-三-O-乙酰基-β-D-呋核亚硝脲)嘌呤
- 英文别名 -
- 6-Chloro-2-hydroxy-9-(2’,3’,5’-tri-O-acetyl-β-D-ribofuranosyl)purine
- 6-Chloro-2-hydroxy-9-(2',3',5'-tri-O-acetyl-b-D-ribofuranosyl)purine
- 2H-Purin-2-one,6-chloro-1,9-dihydro-9-(2,3,5-tri-O-acetyl-b-D-ribofuranosyl)-
- 6-CHLORO-2-HYDROXY-9-(2’,3’,5’-TRI-O-ACETYL-B-D-RIBOFURANOSYL)PURINE
- 2',3',5'-triacetyl-6-chloroguanosine
- 2-chloro-6-hydrazino-pyrazine
- 2-chloro-6-hydrazinopyridazine
- 2-Chloro-6-hydrazinylpyrazine
- 2-Hydrazino-6-chlorpyrazin
- 6-chloro-2-hydrazinopyrazine
- 6-chloropyrazine-2-ylhydrazine
- 6-Chloro-2-hydroxy-9-(2,3,5-tri-O-acetyl)--D-ribofuranosyl-9H-purine
- 6-Chloro-2-hydroxy-9-(2,3,5-tri-O-acetyl)-beta-D-ribofuranosyl-9H-purine
- 6-Chloro-1,9-dihydro-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-2H-purin-2-one
- 6-chloro-2-hydroxy-9-(2,3,5-tri-O-acetyl-beta-D-ribofuranosyl)purine
- 6-Chloro-2-hydroxy-9-(2',3',5'-tri-O-acetyl-beta-D-ribofuranosyl)purine
- UDPLUTIBYLKPII-SDBHATRESA-N
- SCHEMBL5492975
- 6-chloro-2-hydroxy-9-(2,3,5-tri-o-acetyl-beta-d-ribofuranosyl)-purine
- 161923-50-8
- 6-Chloro-2-hydroxy-9-(2',3',5'-tri-O-acetyl- beta -D-ribofuranosyl)purine
- [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(6-chloro-2-oxo-2,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl acetate
- 6-Chloro-2-hydroxy-9-(2',3',5'-tri-O-acetyl-?-D-ribofuranosyl)purine
- [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloro-2-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
- (2R,3R,4R,5R)-2-(Acetoxymethyl)-5-(6-chloro-2-oxo-1H-purin-9(2H)-yl)tetrahydrofuran-3,4-diyl diacetate
物化性质
实验特性
LogP |
0.50920 |
PSA |
151.96000 |
折射率 |
1.678 |
沸点 |
648.3±65.0 °C at 760 mmHg |
蒸气压 |
0.0±2.0 mmHg at 25°C |
闪点 |
345.9±34.3 °C |
密度 |
1.7±0.1 g/cm3 |
计算特性
精确分子量 |
428.07300 |
氢键供体数量 |
1 |
氢键受体数量 |
9 |
可旋转化学键数量 |
8 |
同位素质量 |
428.0734912g/mol |
重原子数量 |
29 |
复杂度 |
854 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
4 |
不确定原子立构中心数量 |
0 |
确定化学键立构中心数量 |
0 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
-0.5 |
拓扑分子极性表面积 |
145Ų |
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