Chem
J-GLOBAL ID：200907034745296744   Nikkaji number：J819.641I

3′-O-[3′-O-[3′-O-(5′-Thymidylyl)-5′-thymidylyl]-5′-thymidylyl]-5′-O-[[(5-aminopentyl)oxy]oxylatophosphinyl]thymidine

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′-O-[[(5-アミノペンチル)オキシ]オキシラトホスフィニル]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： C45H64N9O28[O-]P4
Molecular formula furigana： C45-H64-N9-O29-P4
Molecular weight： 1318.937
InChI： InChI=1S/C45H65N9O29P4/c1-22-14-51(42(60)47-38(22)56)34-10-26(55)30(77-34)18-74-85(66,67)81-28-12-36(53-16-24(3)40(58)49-44(53)62)79-32(28)20-76-87(70,71)83-29-13-37(54-17-25(4)41(59)50-45(54)63)80-33(29)21-75-86(68,69)82-27-11-35(52-15-23(2)39(57)48-43(52)61)78-31(27)19-73-84(64,65)72-9-7-5-6-8-46/h14-17,26-37,55H,5-13,18-21,46H2,1-4H3,(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,47,56,60)(H,48,57,61)(H,49,58,62)(H,50,59,63)/p-1/t26-,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37+/m0/s1
InChI key： MCTCSNKVSZJGLN-KYFTWOFASA-M
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]3COP(=O)([O-])OCCCCCN)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′-O-[[(5-アミノペンチル)オキシ]オキシラトホスフィニル]チミジン
  • 5-アミノペンチル [(2R,3S,5R)-3-{[ヒドロキシ({[(2R,3S,5R)-3-{[ヒドロキシ({[(2R,3S,5R)-3-{[ヒドロキシ({[(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})ホスホリル]オキシ}-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})ホスホリル]オキシ}-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})ホスホリル]オキシ}-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]メチル ホスファート
  • 5-aminopentyl [(2R,3S,5R)-3-{[hydroxy({[(2R,3S,5R)-3-{[hydroxy({[(2R,3S,5R)-3-{[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphate
Other name (1)：
  • 3′-O-[3′-O-[3′-O-(5′-Thymidylyl)-5′-thymidylyl]-5′-thymidylyl]-5′-O-[[(5-aminopentyl)oxy]oxylatophosphinyl]thymidine
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