(3R,4R,5R,6S)-4,5-bis(acetyloxy)-6-(5-oxo-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)oxan-3-yl acetate

• ChemBase编号: 180642
• 分子式: C14H17N3O8S
• 平均质量: 387.36508
• 单一同位素质量: 387.07363552
• SMILES: n1([C@@H]2[C@@H]([C@@H]([C@H](OC(=O)C)CO2)OC(=O)C)OC(=O)C)c(=S)[nH]c(=O)cn1
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@@H](CO[C@@H]1n1ncc(=O)[nH]c1=S)OC(=O)C
• InChI: InChI=1S/C14H17N3O8S/c1-6(18)23-9-5-22-13(17-14(26)16-10(21)4-15-17)12(25-8(3)20)11(9)24-7(2)19/h4,9,11-13H,5H2,1-3H3,(H,16,21,26)/t9-,11-,12-,13+/m1/s1
• InChIKey: WWNGRXMBPRJWRM-JHEVNIALSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R,5R,6S)-4,5-bis(acetyloxy)-6-(5-oxo-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)oxan-3-yl acetate
• IUPAC传统名: (3R,4R,5R,6S)-4,5-bis(acetyloxy)-6-(5-oxo-3-sulfanylidene-4H-1,2,4-triazin-2-yl)oxan-3-yl acetate

登记号

• PubChem SID: 164236552
• PubChem CID: 11918428

理论计算性质

• Acid pKa: 7.400843
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18412039
• LogD (pH = 7.4): -0.47445315
• Log P: -0.17875974
• 摩尔折射率: 86.0636 cm^3
• 极化性: 34.87103 Å^3
• 极化表面积: 132.83 Å^2
• 可自由旋转的化学键: 7
• 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