[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl acetate

• ChemBase编号: 159279
• 分子式: C11H13F2N3O5
• 平均质量: 305.2348264
• 单一同位素质量: 305.08232697
• SMILES: [C@@H]1(C([C@@H](O[C@@H]1COC(=O)C)n1c(=O)nc(cc1)N)(F)F)O
• Canonical SMILES: CC(=O)OC[C@H]1O[C@H](C([C@@H]1O)(F)F)n1ccc(nc1=O)N
• InChI: InChI=1S/C11H13F2N3O5/c1-5(17)20-4-6-8(18)11(12,13)9(21-6)16-3-2-7(14)15-10(16)19/h2-3,6,8-9,18H,4H2,1H3,(H2,14,15,19)/t6-,8-,9-/m1/s1
• InChIKey: HHTBRILJAHUJTL-FTLITQJKSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl acetate
• 别名: ((2R,3R,5R)-5-(4-Amino-2-oxopyrimidin 1(2H)-yl)-4,4-difluoro-3-hydroxy-tetrahydrofuran-2-yl)methyl Acetate; 5-O-Acetyl Gemcitabine

登记号

• PubChem SID: 162253414
• PubChem CID: 71312891

理论计算性质

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.51583
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0254148
• LogD (pH = 7.4): -1.0254475
• Log P: -1.0254142
• 摩尔折射率: 62.4018 cm^3
• 极化性: 24.404205 Å^3
• 极化表面积: 114.45 Å^2

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: White Solid
• 熔点: 180-183°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A177500

Gemcitabine (G305000) related compound.