2-(hydroxymethyl)-5-[6-(methylsulfanyl)-9H-purin-9-yl]oxolane-3,4-diol

• ChemBase编号: 133438
• 分子式: C11H14N4O4S
• 平均质量: 298.31826
• 单一同位素质量: 298.07357595
• SMILES: CSc1c2c(ncn1)n(cn2)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1ncnc2SC
• InChI: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3
• InChIKey: ZDRFDHHANOYUTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-5-[6-(methylsulfanyl)-9H-purin-9-yl]oxolane-3,4-diol
• IUPAC传统名: 6-methyl mp riboside
• 别名: 6MMPr; 6-Methylmercaptopurine riboside; 6-(Methylthio)-9-β-D-ribofuranosyl-9H-purine

登记号

• CAS号: 342-69-8
• EC号: 206-442-2
• MDL号: MFCD00022826
• PubChem SID: 162227715; 24896894
• PubChem CID: 237358

理论计算性质

• Acid pKa: 12.454004
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.67504233
• LogD (pH = 7.4): -0.6343692
• Log P: -0.6338208
• 摩尔折射率: 71.2541 cm^3
• 极化性: 28.271502 Å^3
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• RTECS编号: UO8985000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥99% (HPLC)

详细说明

Sigma Aldrich - M4002

Application
6-Methylmercaptopurine riboside (6MMPr) is used in studies on thiopurine metabolism by enzymes such as inosine-5′-monophosphate dehydrogenase and thiopurine methyltransferase. 6MMPr may also be used to study mechanisms of bovine viral diarrhea virus (BVDV) inhibition.