[({[5-(3-carbamoyl-1,4-dihydropyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[3,4-dihydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy})phosphinic acid

• ChemBase编号: 153220
• 分子式: C21H28N6O15P2
• 平均质量: 666.425742
• 单一同位素质量: 666.10878749
• SMILES: c1[nH]c2c(c(=O)n1)ncn2C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N1C=CCC(=C1)C(=O)N)O)O)O)O
• Canonical SMILES: OC1C(O)C(OC1N1C=CCC(=C1)C(=O)N)COP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1[nH]cnc2=O)O)O
• InChI: InChI=1S/C21H28N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1,3-4,7-8,10-11,13-16,20-21,28-31H,2,5-6H2,(H2,22,32)(H,34,35)(H,36,37)(H,23,24,33)
• InChIKey: WXWNHSQIXJHVJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [({[5-(3-carbamoyl-1,4-dihydropyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[3,4-dihydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy})phosphinic acid
• IUPAC传统名: {[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxyphosphinic acid
• 别名: Deamino DPNH; Deamino NADH; Deaminodiphosphopyridine nucleotide, reduced form; Nicotinamide hypoxanthine dinucleotide, reduced form, sodium salt

登记号

• MDL号: MFCD00057030
• PubChem SID: 162247359; 24897791
• PubChem CID: 4066204

理论计算性质

• Acid pKa: 2.0940907
• 质子受体: 16
• 质子供体: 8
• LogD (pH = 5.5): -8.076186
• LogD (pH = 7.4): -8.976708
• Log P: -4.282444
• 摩尔折射率: 140.7025 cm^3
• 极化性: 55.533653 Å^3
• 极化表面积: 307.28 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

• 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

产品相关信息

• 纯度: ≥95%
• 产品类型: Grade I
• Empirical Formula (Hill Notation): C21H28N6O15P2 · xNa+

详细说明

Sigma Aldrich - N6756

Other Notes
Analog of β-NADH
Preparation Note
Enzymatically reduced.
Application
Nicotinamide hypoxanthine dinucleotide, reduced (deamino-NADH) may be used study the specificity and kinetics of NADH: ubiquinone oxidoreductase(s).