[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)oxan-2-yl]methyl acetate

• ChemBase编号: 181966
• 分子式: C17H21N3O11
• 平均质量: 443.36214
• 单一同位素质量: 443.11760851
• SMILES: n1([C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)c(=O)[nH]c(=O)cn1
• Canonical SMILES: CC(=O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)n1ncc(=O)[nH]c1=O
• InChI: InChI=1S/C17H21N3O11/c1-7(21)27-6-11-13(28-8(2)22)14(29-9(3)23)15(30-10(4)24)16(31-11)20-17(26)19-12(25)5-18-20/h5,11,13-16H,6H2,1-4H3,(H,19,25,26)/t11-,13-,14+,15-,16-/m1/s1
• InChIKey: ZHPKDRPRZNXDRZ-YMILTQATSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(3,5-dioxo-4H-1,2,4-triazin-2-yl)oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164237876
• PubChem CID: 15042825

理论计算性质

• 极化性: 38.05056 Å^3
• 极化表面积: 176.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 7.7811084
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.2600803
• LogD (pH = 7.4): -1.4067883
• Log P: -1.2578388
• 摩尔折射率: 93.1867 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds