potassium (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-({[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}methyl)oxolane-3,4-diol

• ChemBase编号: 103004
• 分子式: C10H14KN5O10P2
• 平均质量: 465.291482
• 单一同位素质量: 464.98529661
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O.[K+]
• Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)[O-])O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.[K+]
• InChI: InChI=1S/C10H15N5O10P2.K/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);/q;+1/p-1/t4-,6-,7-,10-;/m1./s1
• InChIKey: ZNCWUOPIJTUALR-MCDZGGTQSA-M

名称和登记号

名称

• IUPAC标准名: potassium (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-({[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}methyl)oxolane-3,4-diol
• IUPAC传统名: potassium (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-({[hydrogen phosphonatooxy(hydroxy)phosphoryl]oxy}methyl)oxolane-3,4-diol
• 别名: Adenosine 5′-diphosphate 单钾盐 二水合物; ADP-K; ADENOSINE-5'-DIPHOSPHATE MONOPOTASSIUM SALT; ADP; Adenosine 5′-diphosphate monopotassium salt dihydrate

登记号

• CAS号: 72696-48-1
• MDL号: MFCD00066472
• PubChem SID: 24890964; 162090415
• PubChem CID: 23679052

理论计算性质

• Acid pKa: 1.7714787
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): -7.1348915
• LogD (pH = 7.4): -7.671735
• Log P: -4.982523
• 摩尔折射率: 83.8197 cm^3
• 极化性: 33.73472 Å^3
• 极化表面积: 235.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble10 mg/mL, clear, colorless
• 外观: crystalline

安全信息

• 保存条件: 2-8°C
• 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; 2-8°C

药理学性质

• 相关基因信息: human ... HSP90AA1(3320), P2RY1(5028)

产品相关信息

• 纯度: ≥95%; ≥98.0% (HPLC); 98-100%
• 生物来源: bacterial
• Empirical Formula (Hill Notation): C10H14KN5O10P2 · 2H2O

详细说明

MP Biomedicals - 02150259

Monopotassium Salt
Crystalline
Purity: 98-100%

Sigma Aldrich - A5285

Biochem/physiol Actions
P2Y receptor agonist.
Application
Adenosine 5′-diphosphate is a P2Y receptor agonist. Adenosine 5′-diphosphate has been used to study the release, neuronal effects and removal of extracellular β-nicotinamide adenine dinucleotide (β-NAD+) in the rat brain. Adenosine 5′-diphosphate has also been used to compare prasugrel versus clopidogrel antiplatelet therapy after acute coronary syndrome.