uspto-grants-2016_08 · 10.6084/m9.figshare.5104873.v1 · US09409952B2
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HCID117736087
(2S)-(2R,3S,4R,5R)-2-((((((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-2-((phosphonooxy)methyl)tetrahydrofuran-3-yl)oxy)(hydroxy)phosphoryl)oxy)methyl)-5-(6-amino-9H-purin-9-yl)-4-hydroxytetrahydrofuran-3-yl 2-amino-5-((((4-azidobenzyl)oxy)carbonyl)amino)pentanoate
[(2S,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-amino-5-[(4-azidophenyl)methoxycarbonylamino]pentanoate
C32H41N13O16P2925.7 g/mol
IDENTITY
结构与身份
- 标准SMILES
- [N-]=[N+]=Nc1ccc(COC(=O)NCCC[C@@H](N)C(=O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@H]2COP(=O)(O)O[C@H]2C[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O)cc1
- InChIKey
- DOHNHIDYMUGAGD-RRKKNLIWSA-N
- 分子式
- C32H41N13O16P2
- 平均分子量
- 925.7 g/mol
- 单同位素质量
- 925.22694627
COMPUTED
结构计算性质
- XLogP
- -5.6
- 极性表面积
- 395 Ų
- 氢键供体
- 8
- 氢键受体
- 23
- 可旋转键
- 21
- 重原子
- 63
- 形式电荷
- 0
- 复杂度
- 1,840
ALIASES
名称与别名
SCHEMBL16288869DOHNHIDYMUGAGD-RRKKNLIWSA-N(2S)-(2R,3S,4R,5R)-2-((((((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-2-((phosphonooxy)methyl)tetrahydrofuran-3-yl)oxy)(hydroxy)phosphoryl)oxy)methyl)-5-(6-amino-9H-purin-9-yl)-4-hydroxytetrahydrofuran-3-yl 2-amino-5-((((4-azidobenzyl)oxy)carbonyl)amino)pentanoate
REACTIONS
参与反应