基本情報
- 標準SMILES
CCc1cc([C@H]2O[C@@H](n3cnc4c(N[C@H](CO)Cc5ccccc5)nc(Cl)nc43)[C@H](OC(C)=O)[C@@H]2OC(C)=O)on1.Cl- InChIKey
FLZKZFQSGPQQPP-XIGSPGOBSA-N- 分子式
- C27H30Cl2N6O7
- 平均分子量
- 621.5 g/mol
名称と識別子
- 優先名称
- Acetic acid (2R,3R,4R,5S)-4-acetoxy-2-[6-((S)-1-benzyl-2-hydroxy-ethyl amino)-2-chloro-purin-9-yl]-5-(3-ethyl-isoxazol-5-yl)-tetrahydro-furan-3-yl ester hydrochloride
- IUPAC
- [(2S,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-(3-ethyl-1,2-oxazol-5-yl)oxolan-3-yl] acetate;hydrochloride
名称と別名
FLZKZFQSGPQQPP-XIGSPGOBSA-Nacetic acid (2R,3R,4R,5S)-4-acetoxy-2-[6-((S)-1-benzyl-2-hydroxy-ethyl amino)-2-chloro-purin-9-yl]-5-(3-ethyl-isoxazol-5-yl)-tetrahydro-furan-3-yi ester hydrochlorideAcetic acid (2R,3R,4R,5S)-4-acetoxy-2-[6-((S)-1-benzyl-2-hydroxy-ethyl amino)-2-chloro-purin-9-yl]-5-(3-ethyl-isoxazol-5-yl)-tetrahydro-furan-3-yl ester hydrochlorideacetic acid (2R,3R,4R,5S)-4-acetoxy-2-[6-((S)-1-benzyl-2-hydroxy-ethyl amino)-2-chloro-purin-9-yl]-5-(3-ethyl-isoxazol-5-yl)tetrahydro-furan-3-yl ester hydrochlorideacetic acid (2R,3R,4R,5S)-4-acetoxy-2-[6-((S)-1-benzyl-2-hydroxy-ethyl amino)-2-chloro-purin-9-yl]5-(3-ethyl-isoxazol-5-yl)-tetrahydro-furan-3-yl ester hydrochlorideAcetic acid (2R,3R,4R,5S)-4-acetoxy-2-[6-((S)-1-benzyl-2-hydroxy-ethylamino)-2-chloro-purin-9-yl]-5-(3-ethyl-isoxazol-5-yl)-tetrahydro-furan-3-yl ester hydrochloride
データベース識別子
- PubChem CID
- 86623488
物性
構造計算による物性
- 極性表面積
- 164 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 12
- 回転可能結合数
- 12
- 重原子数
- 42
- 形式電荷
- 0
- 複雑度
- 900
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3 件
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