trisodium (hydrogen phosphonatooxy)({[(2R,3S,5R)-3-hydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)phosphinate

• ChemBase编号: 132954
• 分子式: C10H12N4Na3O13P3
• 平均质量: 558.111873
• 单一同位素质量: 557.9306792
• SMILES: c1[nH]c(=O)c2c(n1)n(cn2)[C@H]1C[C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O.[Na+].[Na+].[Na+]
• Canonical SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1cnc2c1nc[nH]c2=O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H15N4O13P3.3Na/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19;;;/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19);;;/q;3*+1/p-3/t5-,6+,7+;;;/m0.../s1
• InChIKey: FHYSVBOUQFJKCI-PWDLANNDSA-K

名称和登记号

名称

• IUPAC标准名: trisodium (hydrogen phosphonatooxy)({[(2R,3S,5R)-3-hydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)phosphinate
• IUPAC传统名: trisodium hydrogen phosphonatooxy({[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)phosphinate
• 别名: dITP-Na3; 2′-Deoxyinosine 5′-triphosphate trisodium salt

登记号

• CAS号: 95648-77-4
• EC号: 306-018-8
• MDL号: MFCD00167408
• PubChem SID: 162227231; 24893291
• PubChem CID: 16219199

理论计算性质

• Acid pKa: 1.0746968
• 质子受体: 12
• 质子供体: 3
• LogD (pH = 5.5): -9.221848
• LogD (pH = 7.4): -9.966383
• Log P: -3.0218277
• 摩尔折射率: 89.0747 cm^3
• 极化性: 36.255722 Å^3
• 极化表面积: 257.05 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: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: 95-97%
• 生物来源: synthetic
• 运输包装: dry ice

详细说明

Sigma Aldrich - D0758

Application
2′-Deoxyinosine 5-triphosphate (dITP) may be formed by nitrosative deamination processes such as those that deaminate adenosine in DNA and RNA. dITP may be useful in studies of this process.