trisodium [5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl (phosphonatooxy)phosphonate

• ChemBase编号: 103169
• 分子式: C9H12N3Na3O10P2
• 平均质量: 453.122512
• 单一同位素质量: 452.9690997
• SMILES: [Na+].[Na+].[Na+].Nc1nc(=O)n(cc1)C1CC(O)C(COP(=O)([O-])OP(=O)([O-])[O-])O1
• Canonical SMILES: OC1CC(OC1COP(=O)(OP(=O)([O-])[O-])[O-])n1ccc(nc1=O)N.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C9H15N3O10P2.3Na/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17;;;/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17);;;/q;3*+1/p-3
• InChIKey: SXMDNHAPEVRFNF-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: trisodium [5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl (phosphonatooxy)phosphonate
• IUPAC传统名: tripotassium [5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphonatooxyphosphonate
• 别名: 2'-DEOXYCYTIDINE-5'-DIPHOSPHATE

登记号

• PubChem SID: 162105812
• PubChem CID: 44134662

理论计算性质

• Acid pKa: 1.6687813
• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): -6.8561287
• LogD (pH = 7.4): -7.486294
• Log P: -2.972772
• 摩尔折射率: 71.4148 cm^3
• 极化性: 29.769018 Å^3
• 极化表面积: 209.93 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

产品相关信息

• 纯度: 98+%

详细说明

MP Biomedicals - 02150798

Trisodium Salt
White amorphous powder
Purity: 98+% by U.V.