Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D
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HCID317
((5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl)methoxy-hydroxyphosphoryl) (3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-(2-sulfanylethylamino)propyl)amino)butyl) hydrogen phosphate
[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
C21H36N7O16P3S767.5 g/molCAS 31416-98-5
IDENTITY
结构与身份
- 标准SMILES
- CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCS
- InChIKey
- RGJOEKWQDUBAIZ-UHFFFAOYSA-N
- 分子式
- C21H36N7O16P3S
- 平均分子量
- 767.5 g/mol
- 单同位素质量
- 767.11521025
COMPUTED
结构计算性质
- XLogP
- -5.8
- 极性表面积
- 348 Ų
- 氢键供体
- 10
- 氢键受体
- 21
- 可旋转键
- 18
- 重原子
- 48
- 形式电荷
- 0
- 复杂度
- 1,270
物化、安全与法规信息正在同步。
ALIASES
名称与别名
[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate((5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl)methoxy-hydroxyphosphoryl) (3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-(2-sulfanylethylamino)propyl)amino)butyl) hydrogen phosphateRefChem:1048869Coenzyme A, free acid31416-98-5MFCD24368566SCHEMBL26753orb2813646DTXSID00859136S00343a4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-N-((Z)-3-hydroxy-3-((2-mercaptoethyl)imino)propyl)-3,3-dimethylbutanimidic acidNSC-20274NS00013541C300023[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl 3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (4/10) · 10.1039/C8SC04228D
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