{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2,3,4-trihydroxy-5-oxopentyl)oxy]phosphoryl}oxy)phosphinic acid sodium

• ChemBase编号: 134343
• 分子式: C15H23N5NaO14P2
• 平均质量: 582.305512
• 单一同位素质量: 582.06144298
• SMILES: c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OCC(C(C(C=O)O)O)O)O)O)N.[Na]
• Canonical SMILES: O=CC(C(C(COP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1ncnc2N)O)O)O)O)O.[Na]
• InChI: InChI=1S/C15H23N5O14P2.Na/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21;/h1,4-8,10-12,15,22-26H,2-3H2,(H,27,28)(H,29,30)(H2,16,17,18)
• InChIKey: LVIWKNSMPKNKBI-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[(2,3,4-trihydroxy-5-oxopentyl)oxy]phosphoryl}oxy)phosphinic acid sodium
• IUPAC传统名: [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[hydroxy(2,3,4-trihydroxy-5-oxopentyl)oxyphosphoryl]oxyphosphinic acid sodium
• 别名: ADP-Ribose; Adenosine 5′-diphosphoribose sodium salt

登记号

• CAS号: 68414-18-6
• MDL号: MFCD00136017
• PubChem SID: 24890449; 162228619
• PubChem CID: 16218837

理论计算性质

• Acid pKa: 1.8570358
• 质子受体: 15
• 质子供体: 8
• LogD (pH = 5.5): -9.13408
• LogD (pH = 7.4): -9.424441
• Log P: -7.5406756
• 摩尔折射率: 112.5455 cm^3
• 极化性: 45.401363 Å^3
• 极化表面积: 299.36 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

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: 26-36
• 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: ≥93%

详细说明

Sigma Aldrich - A0752

Application
ADP-Ribose is used as the basic building block used as a substrate in the formation of poly(ADP-ribose) by members of the poly(ADP-ribose) polymerase (PARP) family. Poly(ADP-ribose) formation and degradation are an important components of DNA repair and apoptosis signaling.