Chem
J-GLOBAL ID：200907011426291144   Nikkaji number：J819.638I

3′-O-[3′-O-[3′-O-(5′-Thymidylyl)-5′-thymidylyl]-5′-thymidylyl]-5′-amino-5′-deoxythymidine

3′-O-[3′-O-[3′-O-(5′-チミジリル)-5′-チミジリル]-5′-チミジリル]-5′-アミノ-5′-デオキシチミジン
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： C40H54N9O25P3
Molecular formula furigana： C40-H54-N9-O25-P3
Molecular weight： 1153.831
InChI： InChI=1S/C40H54N9O25P3/c1-17-10-46(37(55)42-33(17)51)29-5-21(50)26(69-29)14-65-75(59,60)73-23-7-31(48-12-19(3)35(53)44-39(48)57)71-28(23)16-67-77(63,64)74-24-8-32(49-13-20(4)36(54)45-40(49)58)70-27(24)15-66-76(61,62)72-22-6-30(68-25(22)9-41)47-11-18(2)34(52)43-38(47)56/h10-13,21-32,50H,5-9,14-16,41H2,1-4H3,(H,59,60)(H,61,62)(H,63,64)(H,42,51,55)(H,43,52,56)(H,44,53,57)(H,45,54,58)/t21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+/m0/s1
InChI key： CTTHAKAKMFFWNG-SJAYXVESSA-N
SMILES： Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3CN)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Systematic name  (3)：
  • 3′-O-[3′-O-[3′-O-(5′-チミジリル)-5′-チミジリル]-5′-チミジリル]-5′-アミノ-5′-デオキシチミジン
  • {[(2R,3S,5R)-2-{[({[(2R,3S,5R)-2-{[({[(2R,3S,5R)-2-(アミノメチル)-5-(5-メチル-2,4-ジオキソ-1,2,3,4-テトラヒドロピリミジン-1-イル)オキソラン-3-イル]オキシ}(ヒドロキシ)ホスホリル)オキシ]メチル}-5-(5-メチル-2,4-ジオキソ-1,2,3,4-テトラヒドロピリミジン-1-イル)オキソラン-3-イル]オキシ}(ヒドロキシ)ホスホリル)オキシ]メチル}-5-(5-メチル-2,4-ジオキソ-1,2,3,4-テトラヒドロピリミジン-1-イル)オキソラン-3-イル]オキシ}({[(2R,3S,5R)-3-ヒドロキシ-5-(5-メチル-2,4-ジオキソ-1,2,3,4-テトラヒドロピリミジン-1-イル)オキソラン-2-イル]メトキシ})ホスフィン酸
  • {[(2R,3S,5R)-2-{[({[(2R,3S,5R)-2-{[({[(2R,3S,5R)-2-(aminomethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]methyl}-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]methyl}-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy}({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid
Other name (1)：
  • 3′-O-[3′-O-[3′-O-(5′-Thymidylyl)-5′-thymidylyl]-5′-thymidylyl]-5′-amino-5′-deoxythymidine
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