Chem
J-GLOBAL ID：200907054013585434   Nikkaji number：J2.218.704J

α-[6-[3-(2-Pyridyldithio)propionylamino]hexylcarbamoyl]thymidine 5′-triphosphoric acid

α-[6-[3-(2-ピリジルジチオ)プロピオニルアミノ]ヘキシルカルバモイル]チミジン5′-三りん酸
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： C25H38N5O16P3S2
Molecular formula furigana： C25-H38-N5-O16-P3-S2
Molecular weight： 821.640
InChI： InChI=1S/C25H38N5O16P3S2/c31-18-14-23(44-19(18)16-43-48(39,40)46-49(41,42)45-47(36,37)38)30-15-17(24(34)29-25(30)35)13-21(33)27-10-5-2-1-4-9-26-20(32)8-12-50-51-22-7-3-6-11-28-22/h3,6-7,11,15,18-19,23,31H,1-2,4-5,8-10,12-14,16H2,(H,26,32)(H,27,33)(H,39,40)(H,41,42)(H,29,34,35)(H2,36,37,38)/t18-,19+,23+/m0/s1
InChI key： XOIJNJYABHDSKB-YCRNBWNJSA-N
SMILES： O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n1cc(CC(=O)NCCCCCCNC(=O)CCSSc2ccccn2)c(=O)[nH]c1=O
Systematic name  (3)：
  • α-[6-[3-(2-ピリジルジチオ)プロピオニルアミノ]ヘキシルカルバモイル]チミジン5′-三りん酸
  • ({[({[(2R,3S,5R)-5-{2,4-ジオキソ-5-[({6-[3-(ピリジン-2-イルジスルファニル)プロパンアミド]ヘキシル}カルバモイル)メチル]-1,2,3,4-テトラヒドロピリミジン-1-イル}-3-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)ホスホン酸
  • ({[({[(2R,3S,5R)-5-{2,4-dioxo-5-[({6-[3-(pyridin-2-yldisulfanyl)propanamido]hexyl}carbamoyl)methyl]-1,2,3,4-tetrahydropyrimidin-1-yl}-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
Other name (1)：
  • α-[6-[3-(2-Pyridyldithio)propionylamino]hexylcarbamoyl]thymidine 5′-triphosphoric acid
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