Chem
J-GLOBAL ID:200907017258297695   Nikkaji number:J585.208K

4-[(S)-2-Hydroxy-3-[(adenosin-8-yl)thio]propoxy]benzoic acid 2,3-dihydroxypropyl ester

4-[(S)-2-ヒドロキシ-3-[(アデノシン-8-イル)チオ]プロポキシ]安息香酸2,3-ジヒドロキシプロピル
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: C23H29N5O10S
Molecular formula furigana: C23-H29-N5-O10-S
Molecular weight: 567.570
InChI: InChI=1S/C23H29N5O10S/c24-19-16-20(26-10-25-19)28(21-18(34)17(33)15(6-30)38-21)23(27-16)39-9-13(32)8-36-14-3-1-11(2-4-14)22(35)37-7-12(31)5-29/h1-4,10,12-13,15,17-18,21,29-34H,5-9H2,(H2,24,25,26)/t12?,13-,15+,17+,18+,21+/m0/s1
InChI key: VHEGPNSWRFJHTM-LVINMWPJSA-N
SMILES: Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(SC[C@@H](O)COc3ccc(cc3)C(=O)OCC(O)CO)nc12
Systematic name  (3):
  • 4-[(S)-2-ヒドロキシ-3-[(アデノシン-8-イル)チオ]プロポキシ]安息香酸2,3-ジヒドロキシプロピル
  • 2,3-ジヒドロキシプロピル 4-[(2S)-3-({6-アミノ-9-[(2R,3R,4S,5R)-3,4-ジヒドロキシ-5-(ヒドロキシメチル)オキソラン-2-イル]-9H-プリン-8-イル}スルファニル)-2-ヒドロキシプロポキシ]ベンゾアート
  • 2,3-dihydroxypropyl 4-[(2S)-3-({6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-8-yl}sulfanyl)-2-hydroxypropoxy]benzoate
Other name (1):
  • 4-[(S)-2-Hydroxy-3-[(adenosin-8-yl)thio]propoxy]benzoic acid 2,3-dihydroxypropyl ester
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