(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-9H-purin-9-yl]oxolan-3-ol

• ChemBase编号: 133213
• 分子式: C11H15N5O3
• 平均质量: 265.2685
• 单一同位素质量: 265.11748937
• SMILES: CNc1c2c(ncn1)n(cn2)[C@H]1C[C@@H]([C@H](O1)CO)O
• Canonical SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2NC
• InChI: InChI=1S/C11H15N5O3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(18)7(3-17)19-8/h4-8,17-18H,2-3H2,1H3,(H,12,13,14)/t6-,7+,8+/m0/s1
• InChIKey: DYSDOYRQWBDGQQ-XLPZGREQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-9H-purin-9-yl]oxolan-3-ol
• IUPAC传统名: N6-methyl-2'-deoxyadenosine
• 别名: N6-Me-dAdo; N6-Methyl-2′-deoxyadenosine

登记号

• CAS号: 2002-35-9
• MDL号: MFCD00055999
• PubChem SID: 162227490; 24896727
• PubChem CID: 168948

理论计算性质

• Acid pKa: 13.886735
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.9856721
• LogD (pH = 7.4): -0.88999236
• Log P: -0.88862175
• 摩尔折射率: 67.1783 cm^3
• 极化性: 25.684137 Å^3
• 极化表面积: 105.32 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

• 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 - M2389

Biochem/physiol Actions
N6-Methyl-2′-deoxyadenosine (N6-Me-dAdo) is a precursor of N6-methyl 2′-deoxyadenosine 3′,5′-bisphosphate (N6MABP), a competitive and selective inhibitor of P2Y1 receptors.