{[2-(6-amino-9H-purin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxy}phosphonic acid sodium

• ChemBase编号: 133455
• 分子式: C10H15N5NaO10P2
• 平均质量: 450.190892
• 单一同位素质量: 450.01918425
• SMILES: c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)O)O)OP(=O)(O)O)N.[Na]
• Canonical SMILES: OC1C(COP(=O)(O)O)OC(C1OP(=O)(O)O)n1cnc2c1ncnc2N.[Na]
• InChI: InChI=1S/C10H15N5O10P2.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19;/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)
• InChIKey: OHPUPSOOFQPMRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(6-amino-9H-purin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxy}phosphonic acid sodium
• IUPAC传统名: [2-(6-aminopurin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxyphosphonic acid sodium
• 别名: 2′-Phosphoadenosine 5′-phosphate sodium salt; Adenosine 2′,5′-diphosphate sodium salt

登记号

• CAS号: 154146-84-6
• PubChem SID: 162227732; 24891005
• PubChem CID: 16218927

理论计算性质

• Acid pKa: 0.57364166
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): -7.4545074
• LogD (pH = 7.4): -9.858249
• Log P: -4.936711
• 摩尔折射率: 84.9414 cm^3
• 极化性: 33.697124 Å^3
• 极化表面积: 232.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

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

产品相关信息

• 纯度: ≥95%

详细说明

Sigma Aldrich - A5638

Application
Adenosine 2′,5′-diphosphate is a competitive antagonist of P2Y1 receptor and a non-selective antagonist of the platelet P2X1 ion channel and it may be used to study the mechanisms and activities of these components. Adenosine 2′,5′-diphosphate may be used to prepare adenosine 2′,5′-diphosphate agarose for affinity chromatography purification of enzymes such as NADPH-cytochrome P450 reductase and glutathione reductase.