(2R,3R,4S,5S,6R)-2-(auriosulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol hydrate

• ChemBase编号: 153860
• 分子式: C6H13AuO6S
• 平均质量: 410.19537
• 单一同位素质量: 410.00985214
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)S[Au])O)O)O)O.O
• Canonical SMILES: OC[C@H]1O[C@H](S[Au])[C@@H]([C@H]([C@@H]1O)O)O.O
• InChI: InChI=1S/C6H12O5S.Au.H2O/c7-1-2-3(8)4(9)5(10)6(12)11-2;;/h2-10,12H,1H2;;1H2/q;+1;/p-1/t2-,3-,4+,5-,6-;;/m1../s1
• InChIKey: SGVIEHTYEMEDRR-PKXGBZFFSA-M

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5S,6R)-2-(auriosulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol hydrate
• IUPAC传统名: aurothioglucose hydrate
• 别名: Gold thioglucose; Solganal; Solganol; Aurothioglucose hydrate

登记号

• CAS号: 12192-57-3(anhydrous)
• EC号: 235-365-7
• PubChem SID: 162247999; 24724383
• PubChem CID: 71311741

理论计算性质

• Acid pKa: 12.513949
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.2418
• LogD (pH = 7.4): -2.2418034
• Log P: -2.2418
• 摩尔折射率: 41.2457 cm^3
• 极化性: 24.687445 Å^3
• 极化表面积: 90.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: >5 mg/mL
• 外观: off-white powder

安全信息

• 保存条件: desiccated
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 42/43
• 安全公开号: 22-36/37-45
• GHS危险品标识: GHS08
• GHS警示词: Danger
• GHS危险声明: H317-H334
• GHS警示性声明: P261-P280-P342 + P311
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97% (titration)
• Empirical Formula (Hill Notation): C6H11AuO5S · xH2O

详细说明

Sigma Aldrich - A0606

Biochem/physiol Actions
Aurothioglucose, a gold compound used clinically to treat rheumatoid arthritis, has recently been found to be a potent PKCiota-Par6 interaction inhibitor, with an IC50 approximately 1 μM. Disruption of this interaction disrupts a rac1 signaling pathway that is required for transformed growth in non-small-cell lung cancer.