sodium 1-[5-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1λ5-pyridin-1-ylium

• ChemBase编号: 133490
• 分子式: C21H26N7NaO14P2
• 平均质量: 685.406932
• 单一同位素质量: 685.09106609
• SMILES: c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)[n+]1cc(ccc1)C(=O)N)O)O)O)O)N.[Na+]
• Canonical SMILES: OC1C(O)C(OC1[n+]1cccc(c1)C(=O)N)COP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1ncnc2N)[O-])[O-].[Na+]
• InChI: InChI=1S/C21H27N7O14P2.Na/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33;/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37);/q;+1/p-1
• InChIKey: OGCURMAMSJFXSG-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 1-[5-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1λ^5-pyridin-1-ylium
• IUPAC传统名: sodium 1-(5-{[({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-3-carbamoyl-1λ^5-pyridin-1-ylium
• 别名: 二磷酸吡啶核苷酸; 辅酶 1; 辅酶; β-烟酰胺腺嘌呤二核苷酸 钠盐; DPN; NAD; Nadide; β-DPN; β-NAD; β-Nicotinamide adenine dinucleotide sodium salt

登记号

• CAS号: 20111-18-6
• MDL号: MFCD00148917
• PubChem SID: 162227767; 24897433
• PubChem CID: 71308676

理论计算性质

• Acid pKa: 1.8569878
• 质子受体: 15
• 质子供体: 6
• LogD (pH = 5.5): -11.140582
• LogD (pH = 7.4): -11.40719
• Log P: -10.609855
• 摩尔折射率: 139.7535 cm^3
• 极化性: 56.07623 Å^3
• 极化表面积: 323.92 Å^2
• 可自由旋转的化学键: 11
• 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: 22-26-36
• 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

药理学性质

• 相关基因信息: human ... ESR1(2099), ESR2(2100)

产品相关信息

• 纯度: ≥95% (enzymatic); ≥95% (HPLC); ≥95% (spectrophotometric assay)
• 产品质量级别: PREMIUM

详细说明

Sigma Aldrich - N0632

Other Notes
This is the common form of NAD.
Biochem/physiol Actions
β-Nicotinamide adenine dinucleotide (NAD+) and β-Nicotinamide adenine dinucleotide, reduced (NADH) comprise a coenzyme redox pair (NAD+:NADH) involved in a wide range of enzyme catalyzed oxidation reduction reactions. In addition to its redox function, NAD+/NADH is a donor of ADP-ribose units in ADP-ribosylaton (ADP-ribosyltransferases; poly(ADP-ribose) polymerases ) reactions and a precursor of cyclic ADP-ribose (ADP-ribosyl cyclases).