Chem
J-GLOBAL ID:200907075952095811   Nikkaji number:J585.222F

4-[(S)-2-Hydroxy-3-[(7-methoxymethyltheophylin-8-yl)thio]propoxy]benzoic acid isobutyl ester

4-[(S)-2-ヒドロキシ-3-[(7-メトキシメチルテオフィリン-8-イル)チオ]プロポキシ]安息香酸イソブチル
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: C23H30N4O7S
Molecular formula furigana: C23-H30-N4-O7-S
Molecular weight: 506.570
InChI: InChI=1S/C23H30N4O7S/c1-14(2)10-34-21(30)15-6-8-17(9-7-15)33-11-16(28)12-35-22-24-19-18(27(22)13-32-5)20(29)26(4)23(31)25(19)3/h6-9,14,16,28H,10-13H2,1-5H3/t16-/m0/s1
InChI key: ZZFDKUOLEJGQQW-INIZCTEOSA-N
SMILES: COCn1c(SC[C@@H](O)COc2ccc(cc2)C(=O)OCC(C)C)nc2n(C)c(=O)n(C)c(=O)c12
Systematic name  (3):
  • 4-[(S)-2-ヒドロキシ-3-[(7-メトキシメチルテオフィリン-8-イル)チオ]プロポキシ]安息香酸イソブチル
  • 2-メチルプロピル 4-[(2S)-2-ヒドロキシ-3-{[7-(メトキシメチル)-1,3-ジメチル-2,6-ジオキソ-2,3,6,7-テトラヒドロ-1H-プリン-8-イル]スルファニル}プロポキシ]ベンゾアート
  • 2-methylpropyl 4-[(2S)-2-hydroxy-3-{[7-(methoxymethyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propoxy]benzoate
Other name (1):
  • 4-[(S)-2-Hydroxy-3-[(7-methoxymethyltheophylin-8-yl)thio]propoxy]benzoic acid isobutyl ester
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