({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid magnesium dihydride

• ChemBase编号: 133955
• 分子式: C10H16MgN5O13P3
• 平均质量: 531.486023
• 单一同位素质量: 530.98078719
• SMILES: c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N.[Mg]
• Canonical SMILES: OC1C(COP(=O)(OP(=O)(OP(=O)(O)O)O)O)OC(C1O)n1cnc2c1ncnc2N.[Mg]
• InChI: InChI=1S/C10H16N5O13P3.Mg/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)
• InChIKey: KLHMIKHPGKEVJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid magnesium dihydride
• IUPAC传统名: adenosine triphosphate magnesium dihydride
• 别名: ATP 镁盐; Adenosine 5′-triphosphate magnesium salt

登记号

• CAS号: 74804-12-9
• MDL号: MFCD00084767
• PubChem SID: 24891422; 162228232
• PubChem CID: 16218987

理论计算性质

• Acid pKa: 0.8952464
• 质子受体: 14
• 质子供体: 7
• LogD (pH = 5.5): -9.829965
• LogD (pH = 7.4): -10.469803
• Log P: -5.997649
• 摩尔折射率: 95.8143 cm^3
• 极化性: 38.64708 Å^3
• 极化表面积: 279.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble50 mg/mL

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-68/20/21/22
• 安全公开号: 36/37
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H302-H311-H332-H371
• GHS警示性声明: P260-P280-P312
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95%
• 生物来源: bacterial

详细说明

Sigma Aldrich - A9187

Biochem/physiol Actions
P2 purinergic agonist; increases activity of Ca2+-activated K+ channels; substrate for ATP-dependent enzyme systems
Application
Adenosine 5γ-triphosphate (ATP) is a central component of energy storage and metabolism in vivo. ATP is use in many cellular processes, respiration, biosynthetic reactions, motility, and cell division. ATP is a substrate of many kinases involved in cell signaling and of adenylate cyclase(s) that produce the second messenger cAMP. ATP provides the metabolic energy to drive metabolic pumps. ATP serves as a coenzyme in a wide array of enzymatic reactions.