[1-amino-4-acetamido-5-ethoxy-4-(ethoxycarbonyl)-5-oxo-1-phosphonopentyl]phosphonic acid

• ChemBase编号: 189799
• 分子式: C12H24N2O11P2
• 平均质量: 434.273282
• 单一同位素质量: 434.08553286
• SMILES: C(P(=O)(O)O)(P(=O)(O)O)(CCC(C(=O)OCC)(C(=O)OCC)NC(=O)C)N
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(NC(=O)C)CCC(P(=O)(O)O)(P(=O)(O)O)N
• InChI: InChI=1S/C12H24N2O11P2/c1-4-24-9(16)11(14-8(3)15,10(17)25-5-2)6-7-12(13,26(18,19)20)27(21,22)23/h4-7,13H2,1-3H3,(H,14,15)(H2,18,19,20)(H2,21,22,23)
• InChIKey: IBDYWGVABJKGSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-amino-4-acetamido-5-ethoxy-4-(ethoxycarbonyl)-5-oxo-1-phosphonopentyl]phosphonic acid
• IUPAC传统名: 1-amino-4-acetamido-5-ethoxy-4-(ethoxycarbonyl)-5-oxo-1-phosphonopentylphosphonic acid

登记号

• PubChem SID: 164245709
• PubChem CID: 3842910

理论计算性质

• Acid pKa: -0.7485066
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -6.261673
• LogD (pH = 7.4): -7.479255
• Log P: -4.282793
• 摩尔折射率: 89.5399 cm^3
• 极化性: 36.13044 Å^3
• 极化表面积: 222.78 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds