N-lactitol-S-(fluorophenacyl)cysteamine

HCID 3083351CAS 142154-94-7

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(CSCCNCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO)c1ccc([18F])cc1
InChIKey: SXFLYHDEKDBITE-VNRZBHCFSA-N
分子式: C22H34FNO11S
平均分子量: 538.6 g/mol
単同位体質量: 538.18619491

概要

18F cpd is a residualizing label for proteins

名称と識別子

優先名称: N-lactitol-S-(fluorophenacyl)cysteamine
IUPAC: 1-(4-fluorophenyl)-2-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]ethylsulfanyl]ethanone
英語名: N-lactitol-S-(fluorophenacyl)cysteamine
分子式: C22H34FNO11S
分子量: 539.5688632

名称と別名

NLFPC142154-94-7N-Lactitol-S-(fluorophenacyl)cysteamineRefChem:163633N-Lactitol-S-((18F)fluorophenacyl)cysteamine1-(4-(18F)fluoranylphenyl)-2-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]ethylsulfanyl]ethanoneD-Glucitol, 1-deoxy-1-((2-((2-(4-(fluoro-18F)phenyl)-2-oxoethyl)thio)ethyl)amino)-4-O-beta-D-galactopyranosyl-DTXSID409313691-Deoxy-1-{[2-({2-[4-(~18~F)fluorophenyl]-2-oxoethyl}sulfanyl)ethyl]amino}-4-O-hexopyranosylhexitol

データベース識別子

CAS: 142154-94-7
PubChem CID: 3083351
DTXSID: DTXSID40931369

物性

構造計算による物性

XLogP: -2.8
極性表面積: 235 Å²
水素結合供与体数: 9
水素結合受容体数: 14
回転可能結合数: 15
重原子数: 36
形式電荷: 0
複雑度: 645

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