Chem
J-GLOBAL ID：200907033914789694   Nikkaji number：J952.328F

Pentaphosphoric acid Oα-(5′-adenosyl)Oε-(5′-thymidyl) ester

五りん酸Oα-(5′-アデノシル)Oε-(5′-チミジル)
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： C20H30N7O23P5
Molecular formula furigana： C20-H30-N7-O23-P5
Molecular weight： 891.355
InChI： InChI=1S/C20H30N7O23P5/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(45-12)4-43-51(33,34)47-53(37,38)49-55(41,42)50-54(39,40)48-52(35,36)44-5-11-14(29)15(30)19(46-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30H,2,4-5H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,22,23)(H,25,31,32)/t9-,10+,11+,12+,14+,15+,19+/m0/s1
InChI key： JCFDSPQTEMXXLO-SLFMBYJQSA-N
SMILES： Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)O2)c(=O)[nH]c1=O
Systematic name  (3)：
  • 五りん酸Oα-(5′-アデノシル)Oε-(5′-チミジル)
  • ({[({[(2R,3S,4R,5R)-5-(6-アミノ-9H-プリン-9-イル)-3,4-ジヒドロキシオキソラン-2-イル]メトキシ}(ヒドロキシ)ホスホリル)オキシ](ヒドロキシ)ホスホリル}オキシ)({[ヒドロキシ({[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})ホスホリル]オキシ})ホスフィン酸
  • ({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)({[hydroxy({[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})phosphoryl]oxy})phosphinic acid
Other name (1)：
  • Pentaphosphoric acid Oα-(5′-adenosyl)Oε-(5′-thymidyl) ester
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