[(5-amino-2-{[({[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]methyl}oxolan-3-yl)oxy][(5-amino-3-hydroxyoxolan-2-yl)methoxy]phosphinic acid

• ChemBase编号: 110931
• 分子式: C15H31N3O13P2
• 平均质量: 523.366462
• 单一同位素质量: 523.13321133
• SMILES: NC1CC(O)C(COP(=O)(O)OC2CC(N)OC2COP(=O)(O)OC2CC(N)OC2CO)O1
• Canonical SMILES: OCC1OC(CC1OP(=O)(OCC1OC(CC1OP(=O)(OCC1OC(CC1O)N)O)N)O)N
• InChI: InChI=1S/C15H31N3O13P2/c16-13-1-7(20)11(28-13)5-25-32(21,22)31-9-3-15(18)29-12(9)6-26-33(23,24)30-8-2-14(17)27-10(8)4-19/h7-15,19-20H,1-6,16-18H2,(H,21,22)(H,23,24)
• InChIKey: AWBASQCACWFTGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-amino-2-{[({[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]methyl}oxolan-3-yl)oxy][(5-amino-3-hydroxyoxolan-2-yl)methoxy]phosphinic acid
• IUPAC传统名: {5-amino-2-[({[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy(hydroxy)phosphoryl}oxy)methyl]oxolan-3-yl}oxy(5-amino-3-hydroxyoxolan-2-yl)methoxyphosphinic acid
• 别名: NUCLEIC ACID, NA SALT (YEAST)

登记号

• CAS号: 9007-49-2
• PubChem SID: 162096979
• PubChem CID: 44135672

理论计算性质

• Acid pKa: 1.555073
• 质子受体: 12
• 质子供体: 7
• LogD (pH = 5.5): -7.4890537
• LogD (pH = 7.4): -5.8081613
• Log P: -5.411521
• 摩尔折射率: 104.5109 cm^3
• 极化性: 44.981384 Å^3
• 极化表面积: 257.73 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05217057

MP Biomedicals Rare Chemical collection