sodium 9-[(2R,5S)-5-{[({[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}oxolan-2-yl]-9H-purin-6-amine

• ChemBase编号: 157324
• 分子式: C10H15N5NaO11P3
• 平均质量: 497.164053
• 单一同位素质量: 496.9878605
• SMILES: c1nc(c2c(n1)n(cn2)[C@H]1CC[C@H](O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)[O-])N.[Na+]
• Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1CC[C@H](O1)COP(=O)(OP(=O)(OP(=O)(O)[O-])O)O.[Na+]
• InChI: InChI=1S/C10H16N5O11P3.Na/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18;/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18);/q;+1/p-1/t6-,7+;/m0./s1
• InChIKey: LSONWOOBEILFDO-UOERWJHTSA-M

名称和登记号

名称

• IUPAC标准名: sodium 9-[(2R,5S)-5-{[({[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}oxolan-2-yl]-9H-purin-6-amine
• IUPAC传统名: sodium 9-[(2R,5S)-5-[({[hydrogen phosphonatooxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]oxolan-2-yl]purin-6-amine
• 别名: 2′,3′-二脱氧腺苷5′-三磷酸 钠盐 溶液; ddATP; 2′,3′-Dideoxyadenosine 5′-triphosphate sodium salt solution

登记号

• CAS号: 178451-61-1
• EC号: 231-791-2
• MDL号: MFCD00083303
• PubChem SID: 162251461; 24847424
• PubChem CID: 71312448

理论计算性质

• Acid pKa: 0.89530486
• 质子受体: 12
• 质子供体: 4
• LogD (pH = 5.5): -8.222917
• LogD (pH = 7.4): -8.860546
• Log P: -4.3889318
• 摩尔折射率: 92.388 cm^3
• 极化性: 37.05632 Å^3
• 极化表面积: 241.5 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

• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98.0% (HPLC)
• 浓度: 10.0-11.0 (UV)
• 级别: for MALDI MS; puriss. p.a.
• 包装: pkg of 1 μmol
• 适用性: corresponds for UV test
• 杂质: ≤1.5% ddNDP (HPLC)
• Empirical Formula (Hill Notation): C10H15N5NaO11P3