({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid bis(2-amino-2-(hydroxymethyl)propane-1,3-diol) dihydrate

• ChemBase编号: 132432
• 分子式: C18H42N7O21P3
• 平均质量: 785.481663
• 单一同位素质量: 785.16466129
• SMILES: c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N.C(C(CO)(CO)N)O.C(C(CO)(CO)N)O.O.O
• Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.OCC(CO)(CO)N.OCC(CO)(CO)N.O.O
• InChI: InChI=1S/C10H16N5O13P3.2C4H11NO3.2H2O/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;2*5-4(1-6,2-7)3-8;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);2*6-8H,1-3,5H2;2*1H2/t4-,6-,7-,10-;;;;/m1..../s1
• InChIKey: WWLOIOIKSQASFR-KWIZKVQNSA-N

名称和登记号

名称

• IUPAC标准名: ({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid bis(2-amino-2-(hydroxymethyl)propane-1,3-diol) dihydrate
• IUPAC传统名: bis(tris buffer) adenosine triphosphate dihydrate
• 别名: 5′-ATP-DiTris; Adenosine 5′-triphosphate di(tris) salt hydrate

登记号

• CAS号: 102047-34-7(anhydrous)
• PubChem SID: 162226709; 24891222
• PubChem CID: 16218965

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: 14
• 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: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95%
• 痕量阳离子: Na: ≤0.1%
• 运输包装: dry ice

详细说明

Sigma Aldrich - A9062

Biochem/physiol Actions
P2 purinergic agonist; increases activity of Ca2+-activated K+ channels; substrate for ATP-dependent enzyme systems
Caution
Unstable: For maximum stability, store as frozen solution at pH 3.5 to 6.8.
Application
Adenosine 5′-triphosphate di(tris) salt dehydrate is useful in applications that require the absence of metals.Adenosine 5′-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.