Chem
J-GLOBAL ID：200907060736786489   Nikkaji number：J2.078.756B

3,3′′-(Heptane-1,7-diyl)bis[3′-O-[2,2,2-trichloroethoxy(diisopropylamino)phosphino]-5′-O-(4,4′-dimethoxytrityl)thymidine]

3,3′′-(ヘプタン-1,7-ジイル)ビス[3′-O-[2,2,2-トリクロロエトキシ(ジイソプロピルアミノ)ホスフィノ]-5′-O-(4,4′-ジメトキシトリチル)チミジン]
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： C85H106Cl6N6O16P2
Molecular formula furigana： C85-H106-CL6-N6-O16-P2
Molecular weight： 1742.460
InChI： InChI=1S/C85H106Cl6N6O16P2/c1-56(2)96(57(3)4)114(108-54-82(86,87)88)112-72-48-76(110-74(72)52-106-84(62-26-20-18-21-27-62,64-30-38-68(102-11)39-31-64)65-32-40-69(103-12)41-33-65)94-50-60(9)78(98)92(80(94)100)46-24-16-15-17-25-47-93-79(99)61(10)51-95(81(93)101)77-49-73(113-115(109-55-83(89,90)91)97(58(5)6)59(7)8)75(111-77)53-107-85(63-28-22-19-23-29-63,66-34-42-70(104-13)43-35-66)67-36-44-71(105-14)45-37-67/h18-23,26-45,50-51,56-59,72-77H,15-17,24-25,46-49,52-55H2,1-14H3/t72-,73-,74+,75+,76+,77+,114?,115?/m0/s1
InChI key： TVMUKVGQWCZCKU-HILTZXADSA-N
SMILES： COc1ccc(cc1)C(OC[C@H]1O[C@H](C[C@@H]1OP(OCC(Cl)(Cl)Cl)N(C(C)C)C(C)C)n1cc(C)c(=O)n(CCCCCCCn2c(=O)c(C)cn([C@H]3C[C@H](OP(OCC(Cl)(Cl)Cl)N(C(C)C)C(C)C)[C@@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O3)c2=O)c1=O)(c1ccccc1)c1ccc(OC)cc1
Systematic name  (3)：
  • 3,3′′-(ヘプタン-1,7-ジイル)ビス[3′-O-[2,2,2-トリクロロエトキシ(ジイソプロピルアミノ)ホスフィノ]-5′-O-(4,4′-ジメトキシトリチル)チミジン]
  • 1-[(2R,4S,5R)-5-{[ビス(4-メトキシフェニル)(フェニル)メトキシ]メチル}-4-({[ビス(プロパン-2-イル)アミノ](2,2,2-トリクロロエトキシ)ホスファニル}オキシ)オキソラン-2-イル]-3-(7-{3-[(2R,4S,5R)-5-{[ビス(4-メトキシフェニル)(フェニル)メトキシ]メチル}-4-({[ビス(プロパン-2-イル)アミノ](2,2,2-トリクロロエトキシ)ホスファニル}オキシ)オキソラン-2-イル]-5-メチル-2,6-ジオキソ-1,2,3,6-テトラヒドロピリミジン-1-イル}ヘプチル)-5-メチル-1,2,3,4-テトラヒドロピリミジン-2,4-ジオン
  • 1-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-({[bis(propan-2-yl)amino](2,2,2-trichloroethoxy)phosphanyl}oxy)oxolan-2-yl]-3-(7-{3-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-({[bis(propan-2-yl)amino](2,2,2-trichloroethoxy)phosphanyl}oxy)oxolan-2-yl]-5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}heptyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
Other name (1)：
  • 3,3′′-(Heptane-1,7-diyl)bis[3′-O-[2,2,2-trichloroethoxy(diisopropylamino)phosphino]-5′-O-(4,4′-dimethoxytrityl)thymidine]
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