2-[(diamino-1,3,5-triazin-2-yl)sulfanyl](2H4)ethane-1-sulfonic acid

• ChemBase编号: 166674
• 分子式: C5H9N5O3S2
• 平均质量: 251.28666
• 单一同位素质量: 251.01468117
• SMILES: n1c(nc(nc1N)SCCS(=O)(=O)O)N
• Canonical SMILES: Nc1nc(SCCS(=O)(=O)O)nc(n1)N
• InChI: InChI=1S/C5H9N5O3S2/c6-3-8-4(7)10-5(9-3)14-1-2-15(11,12)13/h1-2H2,(H,11,12,13)(H4,6,7,8,9,10)
• InChIKey: VOWJSEYJDXBICY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(diamino-1,3,5-triazin-2-yl)sulfanyl](^2H₄)ethane-1-sulfonic acid
• IUPAC传统名: 2-[(diamino-1,3,5-triazin-2-yl)sulfanyl](^2H₄)ethanesulfonic acid
• 别名: 2-(4,6-Diamino-1,3,5-triazin-2-yl)sulfanylethanesulfonic Acid-d4

登记号

• PubChem SID: 162260807
• PubChem CID: 71315821

理论计算性质

• Acid pKa: -1.7694429
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.1912534
• LogD (pH = 7.4): -2.768012
• Log P: -3.5109034
• 摩尔折射率: 59.4088 cm^3
• 极化性: 21.581871 Å^3
• 极化表面积: 145.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D416772

Labelled 2-(4,6-Diamino-1,3,5-triazin-2-yl)sulfanylethanesulfonic acid (D416770). 2-(4,6-Diamino-1,3,5-triazin-2-yl)sulfanylethanesulfonic acid is an impurity of Mesna (M225750).