(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl acetate

• ChemBase编号: 102066
• 分子式: C12H16N2O6
• 平均质量: 284.26524
• 单一同位素质量: 284.10083624
• SMILES: CC(=O)OC1C[C@@H](O[C@@H]1CO)n1cc(C)c(=O)[nH]c1=O
• Canonical SMILES: OC[C@H]1O[C@H](CC1OC(=O)C)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C12H16N2O6/c1-6-4-14(12(18)13-11(6)17)10-3-8(19-7(2)16)9(5-15)20-10/h4,8-10,15H,3,5H2,1-2H3,(H,13,17,18)/t8?,9-,10-/m1/s1
• InChIKey: IRFKBRPHBYCMQU-VXRWAFEHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl acetate
• IUPAC传统名: (2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl acetate
• 别名: 3'-O-ACETYLTHYMIDINE

登记号

• CAS号: 21090-30-2
• PubChem SID: 162089532
• PubChem CID: 21778597

理论计算性质

• Acid pKa: 9.960316
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.67794305
• LogD (pH = 7.4): -0.6791082
• Log P: -0.67792815
• 摩尔折射率: 64.5635 cm^3
• 极化性: 25.858656 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 2-8°C

产品相关信息

• 纯度: ~99%

详细说明

MP Biomedicals - 02100041

Purity: Approx. 99%