{[3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}(4-nitrophenoxy)phosphinic acid sodium

• ChemBase编号: 134414
• 分子式: C16H18N3NaO10P
• 平均质量: 466.291751
• 单一同位素质量: 466.0627497
• SMILES: Cc1cn(c(=O)[nH]c1=O)C1CC(C(O1)COP(=O)(O)Oc1ccc(cc1)[N+](=O)[O-])O.[Na]
• Canonical SMILES: OC1CC(OC1COP(=O)(Oc1ccc(cc1)[N+](=O)[O-])O)n1cc(C)c(=O)[nH]c1=O.[Na]
• InChI: InChI=1S/C16H18N3O10P.Na/c1-9-7-18(16(22)17-15(9)21)14-6-12(20)13(28-14)8-27-30(25,26)29-11-4-2-10(3-5-11)19(23)24;/h2-5,7,12-14,20H,6,8H2,1H3,(H,25,26)(H,17,21,22)
• InChIKey: GMEXTFWMUAYKJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}(4-nitrophenoxy)phosphinic acid sodium
• IUPAC传统名: [3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy(4-nitrophenoxy)phosphinic acid sodium
• 别名: Thymidine 5′-monophosphate p-nitrophenyl ester sodium salt

登记号

• CAS号: 98179-10-3
• MDL号: MFCD00036763
• PubChem SID: 24900213; 162228690
• PubChem CID: 16220021

理论计算性质

• Acid pKa: 1.3689902
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.6355871
• LogD (pH = 7.4): -1.6441994
• Log P: 0.73328376
• 摩尔折射率: 97.8695 cm^3
• 极化性: 38.210983 Å^3
• 极化表面积: 180.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)

详细说明

Sigma Aldrich - T4510

Substrates
A sensitive chromogenic substrate for venom phosphodiesterase. It is not hydrolyzed by bovine spleen phosphodiesterase.