trisodium ({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphonato}oxy)(hydrogen phosphonatooxy)phosphinate

• ChemBase编号: 102206
• 分子式: C9H13N3Na3O13P3
• 平均质量: 533.102413
• 单一同位素质量: 532.93543022
• SMILES: [Na+].[Na+].[Na+].Nc1nc(=O)n(cc1)C1CC(O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O1
• Canonical SMILES: OC1CC(OC1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1ccc(nc1=O)N.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C9H16N3O13P3.3Na/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17;;;/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17);;;/q;3*+1/p-3
• InChIKey: WBIPTAOOMJEGQO-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 phosphonato}oxy)(hydrogen phosphonatooxy)phosphinate
• IUPAC传统名: tripotassium {[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphonato}oxy(hydrogen phosphonatooxy)phosphinate
• 别名: dCTP; 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE TRISODIUM SALT

登记号

• CAS号: 102783-51-7
• PubChem SID: 162088386
• PubChem CID: 44134663

理论计算性质

• Acid pKa: 0.87960696
• 质子受体: 12
• 质子供体: 3
• LogD (pH = 5.5): -9.555618
• LogD (pH = 7.4): -10.284463
• Log P: -3.6348026
• 摩尔折射率: 82.2877 cm^3
• 极化性: 34.57329 Å^3
• 极化表面积: 256.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

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 - 02100558

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