Chem
J-GLOBAL ID：200907062416466837   Nikkaji number：J1.558.923J

1-[(2R,3R)-2-Hydroxy-2-(2,4-difluorophenyl)-3-[2-oxo-3-[4-(1H-tetrazole-1-yl)phenyl]-1-imidazolidinyl]butyl]-4-(propoxycarbonyloxymethyl)-1H-1,2,4-triazole-4-ium

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-(プロポキシカルボニルオキシメチル)-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： C27H30F2N8[N+]O5
Molecular formula furigana： C27-H30-F2-N9-O5
Molecular weight： 598.591
InChI： InChI=1S/C27H30F2N9O5/c1-3-12-42-26(40)43-18-34-16-31-35(17-34)14-27(41,23-9-4-20(28)13-24(23)29)19(2)36-10-11-37(25(36)39)21-5-7-22(8-6-21)38-15-30-32-33-38/h4-9,13,15-17,19,41H,3,10-12,14,18H2,1-2H3/q+1/t19-,27-/m1/s1
InChI key： WKWXLDAZYBJEBV-XHCCPWGMSA-N
SMILES： CCCOC(=O)OC[n+]1cnn(C[C@@](O)([C@@H](C)N2CCN(C2=O)c2ccc(cc2)n2cnnn2)c2ccc(F)cc2F)c1
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-(プロポキシカルボニルオキシメチル)-1H-1,2,4-トリアゾール-4-イウム
  • 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]-4-{[(プロポキシカルボニル)オキシ]メチル}-1H-1,2,4-トリアゾール-4-イウム
  • 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]-4-{[(propoxycarbonyl)oxy]methyl}-1H-1,2,4-triazol-4-ium
Other name (1)：
  • 1-[(2R,3R)-2-Hydroxy-2-(2,4-difluorophenyl)-3-[2-oxo-3-[4-(1H-tetrazole-1-yl)phenyl]-1-imidazolidinyl]butyl]-4-(propoxycarbonyloxymethyl)-1H-1,2,4-triazole-4-ium
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