Chem
J-GLOBAL ID：200907020918796585   Nikkaji number：J1.558.924H

TAK-457

1-[(2R,3R)-2-ヒドロキシ-2-(2,4-ジフルオロフェニル)-3-[2-オキソ-3-[4-(1H-テトラゾール-1-イル)フェニル]-1-イミダゾリジニル]ブチル]-4-(アセトキシメチル)-1H-1,2,4-トリアゾール-4-イウム
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C25H26F2N8[N+]O4
Molecular formula furigana： C25-H26-F2-N9-O4
Molecular weight： 554.538
InChI： InChI=1S/C25H26F2N9O4/c1-17(34-9-10-35(24(34)38)20-4-6-21(7-5-20)36-13-28-30-31-36)25(39,22-8-3-19(26)11-23(22)27)12-33-15-32(14-29-33)16-40-18(2)37/h3-8,11,13-15,17,39H,9-10,12,16H2,1-2H3/q+1/t17-,25-/m1/s1
InChI key： OXDVAQYTSNBHDB-CRICUBBOSA-N
SMILES： C[C@@H](N1CCN(C1=O)c1ccc(cc1)n1cnnn1)[C@](O)(Cn1c[n+](COC(=O)C)cn1)c1ccc(F)cc1F
Systematic name  (3)：
  • 1-[(2R,3R)-2-ヒドロキシ-2-(2,4-ジフルオロフェニル)-3-[2-オキソ-3-[4-(1H-テトラゾール-1-イル)フェニル]-1-イミダゾリジニル]ブチル]-4-(アセトキシメチル)-1H-1,2,4-トリアゾール-4-イウム
  • 4-[(アセチルオキシ)メチル]-1-[(2R,3R)-2-(2,4-ジフルオロフェニル)-2-ヒドロキシ-3-{2-オキソ-3-[4-(1H-1,2,3,4-テトラゾール-1-イル)フェニル]イミダゾリジン-1-イル}ブチル]-1H-1,2,4-トリアゾール-4-イウム
  • 4-[(acetyloxy)methyl]-1-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-{2-oxo-3-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]imidazolidin-1-yl}butyl]-1H-1,2,4-triazol-4-ium
Other name (2)：
  • 1-[(2R,3R)-2-Hydroxy-2-(2,4-difluorophenyl)-3-[2-oxo-3-[4-(1H-tetrazole-1-yl)phenyl]-1-imidazolidinyl]butyl]-4-(acetoxymethyl)-1H-1,2,4-triazole-4-ium
  • TAK-457
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