1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 171916
• 分子式: C12H16N2O6
• 平均质量: 284.26524
• 单一同位素质量: 284.10083624
• SMILES: n1([C@H]2[C@@H]3C([C@H](O2)CO)OC(O3)(C)C)ccc(=O)[nH]c1=O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]2C1OC(O2)(C)C)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C12H16N2O6/c1-12(2)19-8-6(5-15)18-10(9(8)20-12)14-4-3-7(16)13-11(14)17/h3-4,6,8-10,15H,5H2,1-2H3,(H,13,16,17)/t6-,8?,9+,10-/m1/s1
• InChIKey: GFDUSNQQMOENLR-HZRXXTQPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3H-pyrimidine-2,4-dione
• 别名: 2',3-'邻异亚丙基尿苷; 2',3'-O-Isopropylideneuridine; 2',3'-Isopropylideneuridine

登记号

• CAS号: 362-43-6
• EC号: 206-647-7
• MDL号: MFCD00034509
• Beilstein号: 32671
• PubChem SID: 164227826
• PubChem CID: 57369664

理论计算性质

• Acid pKa: 9.701324
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.71284455
• LogD (pH = 7.4): -0.71495736
• Log P: -0.71281755
• 摩尔折射率: 64.7726 cm^3
• 极化性: 25.759104 Å^3
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; DMSO; Hot Ethanol; Methanol
• 外观: White to Off-White Solid
• 熔点: 161-162°C; 165-166°C

安全信息

• 保存条件: -20°C Freezer
• TSCA收录: 否

详细说明

Toronto Research Chemicals - I869000

A useful precursor for the preparation of nucleic acids.