1-[(3aR,4R,6R,6aR)-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: 110276
• 分子式: C12H16N2O6
• 平均质量: 284.26524
• 单一同位素质量: 284.10083624
• SMILES: CC1(C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O1)n1ccc(=O)[nH]c1=O
• Canonical SMILES: OC[C@H]1O[C@H]([C@H]2[C@@H]1OC(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-PEBGCTIMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,4R,6R,6aR)-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-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3H-pyrimidine-2,4-dione
• 别名: 2′,3′-O-Isopropylideneuridine; 2',3'-ISOPROPYLIDENEURIDINE

登记号

• CAS号: 362-43-6
• EC号: 206-647-7
• MDL号: MFCD00034509
• PubChem SID: 24895983; 162095431
• PubChem CID: 64967

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

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: ≥99% (HPLC)

详细说明

MP Biomedicals - 05214396

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I5127

Application
2′,3′-O-Isopropylideneuridine is used in the chemical synthesis of N-benzoylated uridine derivatives and N3-substituted 2′,3′-O-isopropylideneuridines with central nervous system (CNS) depressant activity.