2-{[2-chloro-6-(methylamino)-9H-purin-9-yl]methyl}-3-[(2,2-dimethylpropanoyl)oxy]propyl 2,2-dimethylpropanoate

• ChemBase编号: 154194
• 分子式: C20H30ClN5O4
• 平均质量: 439.9363
• 单一同位素质量: 439.19863215
• SMILES: CC(C)(C)C(=O)OCC(Cn1cnc2c1nc(nc2NC)Cl)COC(=O)C(C)(C)C
• Canonical SMILES: CNc1nc(Cl)nc2c1ncn2CC(COC(=O)C(C)(C)C)COC(=O)C(C)(C)C
• InChI: InChI=1S/C20H30ClN5O4/c1-19(2,3)16(27)29-9-12(10-30-17(28)20(4,5)6)8-26-11-23-13-14(22-7)24-18(21)25-15(13)26/h11-12H,8-10H2,1-7H3,(H,22,24,25)
• InChIKey: NASABYJQIYJDID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-chloro-6-(methylamino)-9H-purin-9-yl]methyl}-3-[(2,2-dimethylpropanoyl)oxy]propyl 2,2-dimethylpropanoate
• IUPAC传统名: 2-{[2-chloro-6-(methylamino)purin-9-yl]methyl}-3-[(2,2-dimethylpropanoyl)oxy]propyl 2,2-dimethylpropanoate
• 别名: 2,2-Dimethyl-propionic acid 3-(2-chloro-6-methylaminopurin-9-yl)-2-(2,2-dimethyl-propionyloxymethyl)-propyl ester; MRS 2395

登记号

• CAS号: 491611-55-3
• MDL号: MFCD05865235
• PubChem SID: 162248333
• PubChem CID: 10071919

理论计算性质

• Acid pKa: 18.202
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0578103
• LogD (pH = 7.4): 4.057823
• Log P: 4.057823
• 摩尔折射率: 115.3378 cm^3
• 极化性: 44.564293 Å^3
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >10 mg/mL; H2O: insoluble
• 外观: white solid

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

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C20H30ClN5O4

详细说明

Sigma Aldrich - M5942

Biochem/physiol Actions
Antagonist for P2Y12 purinoceptor; inhibits ADP-induced aggregation in rat platelets and antagonizes ADP-induced inhibition of cAMP in rat and human platelets in the presence of PGE1 without affecting P2Y1 receptor-induced PLC activity in transfected astrocytoma cells.