Chem
J-GLOBAL ID:200907009770707975   Nikkaji number:J2.252.852A

5-O-(3′-Adenylyl)-2-O,4-methylene-1-(thymine-1-yl)-1-deoxy-β-D-ribofuranose 3-phosphoric acid

5-O-(3′-アデニリル)-2-O,4-メチレン-1-(チミン-1-イル)-1-デオキシ-β-D-リボフラノース3-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: C21H27N7O15P2
Molecular formula furigana: C21-H27-N7-O15-P2
Molecular weight: 679.429
InChI: InChI=1S/C21H27N7O15P2/c1-8-2-27(20(32)26-17(8)31)19-13-14(43-44(33,34)35)21(41-19,4-38-13)5-39-45(36,37)42-12-9(3-29)40-18(11(12)30)28-7-25-10-15(22)23-6-24-16(10)28/h2,6-7,9,11-14,18-19,29-30H,3-5H2,1H3,(H,36,37)(H2,22,23,24)(H,26,31,32)(H2,33,34,35)/t9-,11-,12-,13-,14+,18-,19-,21-/m1/s1
InChI key: KSXNJSCBAPZVEM-QLVDLUKESA-N
SMILES: Cc1cn([C@@H]2O[C@@]3(COP(=O)(O)O[C@@H]4[C@@H](CO)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)CO[C@@H]2[C@@H]3OP(=O)(O)O)c(=O)[nH]c1=O
Systematic name  (3):
  • 5-O-(3′-アデニリル)-2-O,4-メチレン-1-(チミン-1-イル)-1-デオキシ-β-D-リボフラノース3-りん酸
  • {[(1R,3R,4R,7S)-1-{[({[(2R,3S,4R,5R)-5-(6-アミノ-9H-プリン-9-イル)-4-ヒドロキシ-2-(ヒドロキシメチル)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}-3-(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)-2,5-ジオキサビシクロ[2.2.1]ヘプタン-7-イル]オキシ}ホスホン酸
  • {[(1R,3R,4R,7S)-1-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy}phosphonic acid
Other name (1):
  • 5-O-(3′-Adenylyl)-2-O,4-methylene-1-(thymine-1-yl)-1-deoxy-β-D-ribofuranose 3-phosphoric acid
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