[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(5-acetamido-3-oxo-2,3-dihydro-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate

• ChemBase编号: 182742
• 分子式: C16H20N4O9
• 平均质量: 412.3514
• 单一同位素质量: 412.12302824
• SMILES: n1([C@H]2[C@@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)c(=O)nc(cn1)NC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1ncc(nc1=O)NC(=O)C)COC(=O)C
• InChI: InChI=1S/C16H20N4O9/c1-7(21)18-12-5-17-20(16(25)19-12)15-14(28-10(4)24)13(27-9(3)23)11(29-15)6-26-8(2)22/h5,11,13-15H,6H2,1-4H3,(H,18,19,21,25)/t11-,13-,14-,15-/m1/s1
• InChIKey: KPWRZHUNKUNRSC-NMFUWQPSSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(5-acetamido-3-oxo-2,3-dihydro-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(5-acetamido-3-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate

登记号

• PubChem SID: 164238652
• PubChem CID: 14550538

理论计算性质

• Acid pKa: 12.873425
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.5194628
• LogD (pH = 7.4): -1.5194641
• Log P: -1.5194628
• 摩尔折射率: 89.4957 cm^3
• 极化性: 36.05748 Å^3
• 极化表面积: 162.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds