5-(2,6-diamino-3-chloro-1,4-dihydropyrazin-1-yl)-2-(hydroxymethyl)oxolan-3-ol

• ChemBase编号: 106143
• 分子式: C9H15ClN4O3
• 平均质量: 262.6934
• 单一同位素质量: 262.08326804
• SMILES: Nc1c[nH]c(Cl)c(N)n1C1CC(O)C(CO)O1
• Canonical SMILES: OCC1OC(CC1O)n1c(N)c[nH]c(c1N)Cl
• InChI: InChI=1S/C9H15ClN4O3/c10-8-9(12)14(6(11)2-13-8)7-1-4(16)5(3-15)17-7/h2,4-5,7,13,15-16H,1,3,11-12H2
• InChIKey: RUOPOIFANDNQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-diamino-3-chloro-1,4-dihydropyrazin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
• IUPAC传统名: 5-(2,6-diamino-3-chloro-4H-pyrazin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
• 别名: 2-CHLORO-6-(b-D-2-DEOXYRIBOFURANOSYL)-3,5-DIAMINOPYRAZINE

登记号

• CAS号: 173256-61-6
• PubChem SID: 162087295
• PubChem CID: 44134625

理论计算性质

• Acid pKa: 13.894992
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -1.0565592
• LogD (pH = 7.4): -0.9883488
• Log P: -0.98740584
• 摩尔折射率: 90.4098 cm^3
• 极化性: 23.878683 Å^3
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%
• 级别: REAGENT

详细说明

MP Biomedicals - 02199455

Reagent Grade
White to off-white amporphous solid
Purity: 97%