1-(3-Benzyl-2-thioureido)-1-deoxy-beta-d-glucopyranose 2,3,4,6-tetraacetate

HCID 4329366

基本情報

標準SMILES: CC(=O)OCC1OC(NC(=S)NCc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: VVSYQGBORQWETA-UHFFFAOYSA-N
分子式: C22H28N2O9S
平均分子量: 496.5 g/mol

名称と識別子

優先名称: 1-(3-Benzyl-2-thioureido)-1-deoxy-beta-d-glucopyranose 2,3,4,6-tetraacetate
IUPAC: [3,4,5-triacetyloxy-6-(benzylcarbamothioylamino)oxan-2-yl]methyl acetate

名称と別名

SPNHSYCJLWBKLP-UHFFFAOYSA-NAKOS0243510351-(3-Benzyl-2-thioureido)-1-deoxy-.beta.-d-glucopyranose 2,3,4,6-tetraacetateST50975556AG-205/076740582,3,4,6-Tetra-O-acetyl-N-[(benzylamino)carbothioyl]hexopyranosylamine #3,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(benzylamino)carbothioyl]amino}tetrahydro-2H-pyran-4-yl acetate4,5-diacetyloxy-6-(acetyloxymethyl)-2-({[benzylamino]thioxomethyl}amino)-2H-3, 4,5,6-tetrahydropyran-3-yl acetate

データベース識別子

PubChem CID: 4329366

物性

構造計算による物性

XLogP: 1.1
極性表面積: 171 Å²
水素結合供与体数: 2
水素結合受容体数: 10
回転可能結合数: 12
重原子数: 34
形式電荷: 0
複雑度: 757