基本情報
- CAS
208711-44-8- 標準SMILES
Cn1c(=O)c2[nH]c(CCCNC(=O)c3cc4ccc(O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)cc4oc3=O)nc2n(C)c1=O- InChIKey
PSHIXQHKZSNFIT-XHOFLWIVSA-N- 分子式
- C26H29N5O11
- 平均分子量
- 587.5 g/mol
- 単同位体質量
- 587.18635676
概要
used for fluorescent immunoassay
名称と識別子
- 優先名称
- 2H-1-Benzopyran-3-carboxamide, 7-(beta-D-galactopyranosyloxy)-2-oxo-N-(3-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)propyl)-
- IUPAC
- N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide
- 英語名
- R 848
- 分子式
- C17H22N4O2
- 分子量
- 314.38218
名称と別名
beta-Galactosylumbelliferone theophylline79181-90-12H-1-Benzopyran-3-carboxamide, 7-(beta-D-galactopyranosyloxy)-2-oxo-N-(3-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)propyl)-RefChem:119376279-107-1GU-theophyllineEINECS 279-107-1N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamideDTXSID80943128NS000609698-(3-(7-beta-galactosylcoumarin-3-carboxyamido)propyl)theophylline7-(beta-D-Galactopyranosyloxy)-2-oxo-N-(3-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)propyl)-2H-1-benzopyran-3-carboxamide
名称をさらに表示
R 848S 28463Unii-V3dmu7pvxfResiquimod [inn]Resiquimod(Synonyms:R8481H-Imidazo(4,5-C)quinoline-1-ethanol, 4-amino-2-(ethoxymethyl)-alpha,alpha-dimethyl-
N-[3-(1,3-Dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)propyl]-7-(beta-D-galactopyranosyloxy)-2-oxo-2H-1-benzopyran-3-carboxamideN-[3-(1,3-Dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)propyl]-7-(I(2)-D-galactopyranosyloxy)-2-oxo-2H-1-benzopyran-3-carboxamide
物性
構造計算による物性
- XLogP
- -0.2
- 極性表面積
- 224 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 12
- 回転可能結合数
- 8
- 重原子数
- 42
- 形式電荷
- 0
- 複雑度
- 1,110
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