Chem
J-GLOBAL ID：200907000110965648   Nikkaji number：J1.304.962I

4β-(Acetylamino)-5α-acetoxy-1β-(2′-O,3′-O,N-triacetyl-5′-cytidylyloxy)-3α-(trifluoroacetylamino)cyclohexanecarboxylic acid 1-methyl ester

4β-(アセチルアミノ)-5α-アセトキシ-1β-(2′-O,3′-O,N-トリアセチル-5′-シチジリルオキシ)-3α-(トリフルオロアセチルアミノ)シクロヘキサンカルボン酸1-メチル
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： C29H37F3N5O17P
Molecular formula furigana： C29-H37-F3-N5-O17-P
Molecular weight： 815.602
InChI： InChI=1S/C29H37F3N5O17P/c1-12(38)33-20-7-8-37(27(45)36-20)24-23(52-16(5)42)22(51-15(4)41)19(53-24)11-49-55(46,47)54-28(26(44)48-6)9-17(35-25(43)29(30,31)32)21(34-13(2)39)18(10-28)50-14(3)40/h7-8,17-19,21-24H,9-11H2,1-6H3,(H,34,39)(H,35,43)(H,46,47)(H,33,36,38,45)/t17-,18+,19+,21+,22+,23+,24+,28-/m0/s1
InChI key： WXLXGBIMBUEHII-OXDRBLNDSA-N
SMILES： COC(=O)[C@@]1(C[C@H](NC(=O)C(F)(F)F)[C@@H](NC(=O)C)[C@@H](C1)OC(=O)C)OP(=O)(O)OC[C@H]1O[C@H]([C@H](OC(=O)C)[C@@H]1OC(=O)C)n1ccc(NC(=O)C)nc1=O
Systematic name  (3)：
  • 4β-(アセチルアミノ)-5α-アセトキシ-1β-(2′-O,3′-O,N-トリアセチル-5′-シチジリルオキシ)-3α-(トリフルオロアセチルアミノ)シクロヘキサンカルボン酸1-メチル
  • {[(1S,3R,4R,5S)-3-(アセチルオキシ)-4-アセトアミド-1-(メトキシカルボニル)-5-(2,2,2-トリフルオロアセトアミド)シクロヘキシル]オキシ}({[(2R,3R,4R,5R)-3,4-ビス(アセチルオキシ)-5-(4-アセトアミド-2-オキソ-1,2-ジヒドロピリミジン-1-イル)オキソラン-2-イル]メトキシ})ホスフィン酸
  • {[(1S,3R,4R,5S)-3-(acetyloxy)-4-acetamido-1-(methoxycarbonyl)-5-(2,2,2-trifluoroacetamido)cyclohexyl]oxy}({[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(4-acetamido-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid
Other name (1)：
  • 4β-(Acetylamino)-5α-acetoxy-1β-(2′-O,3′-O,N-triacetyl-5′-cytidylyloxy)-3α-(trifluoroacetylamino)cyclohexanecarboxylic acid 1-methyl ester
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