trisodium [3,4-dihydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl (phosphonatooxy)phosphonate

• ChemBase编号: 103560
• 分子式: C10H13N2Na3O12P2
• 平均质量: 484.133252
• 单一同位素质量: 483.96367997
• SMILES: [Na+].[Na+].[Na+].Cc1cn(C2OC(COP(=O)([O-])OP(=O)([O-])[O-])C(O)C2O)c(=O)[nH]c1=O
• Canonical SMILES: OC1C(COP(=O)(OP(=O)([O-])[O-])[O-])OC(C1O)n1cc(C)c(=O)[nH]c1=O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H16N2O12P2.3Na/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(23-9)3-22-26(20,21)24-25(17,18)19;;;/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,11,15,16)(H2,17,18,19);;;/q;3*+1/p-3
• InChIKey: REXPYFUXGGTFSP-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: trisodium [3,4-dihydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl (phosphonatooxy)phosphonate
• IUPAC传统名: tripotassium [3,4-dihydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl phosphonatooxyphosphonate
• 别名: THYMIDINE-5'-DIPHOSPHATE

登记号

• CAS号: 108322-12-9
• PubChem SID: 162102844
• PubChem CID: 44134969

理论计算性质

• Acid pKa: 1.771743
• 质子受体: 10
• 质子供体: 3
• LogD (pH = 5.5): -6.9798174
• LogD (pH = 7.4): -7.6103125
• Log P: -2.565056
• 摩尔折射率: 75.3034 cm^3
• 极化性: 31.725342 Å^3
• 极化表面积: 220.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 0°C, Desiccate

产品相关信息

• 纯度: 97-98%

详细说明

MP Biomedicals - 02152139

Trisodium Salt
White amorphous powder
Purity: 97-98%