[(6R)-2,2-dimethyl-6-(6-sulfanyl-9H-purin-9-yl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol

• ChemBase编号: 132832
• 分子式: C13H16N4O4S
• 平均质量: 324.35554
• 单一同位素质量: 324.08922601
• SMILES: CC1(OC2[C@@H](OC(C2O1)CO)n1cnc2c1ncnc2S)C
• Canonical SMILES: OCC1O[C@H](C2C1OC(O2)(C)C)n1cnc2c1ncnc2S
• InChI: InChI=1S/C13H16N4O4S/c1-13(2)20-8-6(3-18)19-12(9(8)21-13)17-5-16-7-10(17)14-4-15-11(7)22/h4-6,8-9,12,18H,3H2,1-2H3,(H,14,15,22)/t6?,8?,9?,12-/m1/s1
• InChIKey: HXZCOKXEDYVENB-LCIRSVMXSA-N

名称和登记号

名称

• IUPAC标准名: [(6R)-2,2-dimethyl-6-(6-sulfanyl-9H-purin-9-yl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol
• IUPAC传统名: [(6R)-2,2-dimethyl-6-(6-sulfanylpurin-9-yl)-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol
• 别名: 2′,3′-O-Isopropylidene-6-mercaptopurine riboside; 2′,3′-O-Isopropylidene-6-thioinosine

登记号

• CAS号: 5856-48-4
• EC号: 227-474-3
• MDL号: MFCD00051198
• PubChem SID: 24896059; 162227109
• PubChem CID: 16219520

理论计算性质

• Acid pKa: 7.54163
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.52980906
• LogD (pH = 7.4): 0.30922133
• Log P: 0.5335939
• 摩尔折射率: 78.712 cm^3
• 极化性: 31.346676 Å^3
• 极化表面积: 91.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 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

详细说明

Sigma Aldrich - I4627

Application
2′,3′-O-Isopropylidene-6-thioinosine may be used to study metal complexing mechanisms.