Chem
J-GLOBAL ID：200907083193996780   Nikkaji number：J2.218.705H

α-[6-(3-Mercaptopropionylamino)hexylcarbamoyl]thymidine 5′-triphosphoric acid

α-[6-(3-メルカプト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： C20H35N4O16P3S
Molecular formula furigana： C20-H35-N4-O16-P3-S
Molecular weight： 712.490
InChI： InChI=1S/C20H35N4O16P3S/c25-14-10-18(38-15(14)12-37-42(33,34)40-43(35,36)39-41(30,31)32)24-11-13(19(28)23-20(24)29)9-17(27)22-7-4-2-1-3-6-21-16(26)5-8-44/h11,14-15,18,25,44H,1-10,12H2,(H,21,26)(H,22,27)(H,33,34)(H,35,36)(H,23,28,29)(H2,30,31,32)/t14-,15+,18+/m0/s1
InChI key： ANOVYFOHFXDKBV-HDMKZQKVSA-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)CCS)c(=O)[nH]c1=O
Systematic name  (3)：
  • α-[6-(3-メルカプト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-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-sulfanylpropanamido)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-Mercaptopropionylamino)hexylcarbamoyl]thymidine 5′-triphosphoric acid
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