1-[(3aS,4R,6R)-2,2,6-trimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-5-fluoro-4-sulfanyl-1,2-dihydro(2-13C,1,3-15N2)pyrimidin-2-one

• ChemBase编号: 165992
• 分子式: C12H15FN2O4S
• 平均质量: 305.30137583
• 单一同位素质量: 305.07108081
• SMILES: [C@H]12C([C@H](O[C@H]1[15n]1cc(c([15n][13c]1=O)S)F)C)OC(O2)(C)C
• Canonical SMILES: C[C@H]1O[C@H]([C@@H]2C1OC(O2)(C)C)[15n]1cc(F)c([15n][13c]1=O)S
• InChI: InChI=1S/C12H15FN2O4S/c1-5-7-8(19-12(2,3)18-7)10(17-5)15-4-6(13)9(20)14-11(15)16/h4-5,7-8,10H,1-3H3,(H,14,16,20)/t5-,7?,8+,10-/m1/s1/i11+1,14+1,15+1
• InChIKey: AARWAZRSHDSNLU-WIYPSRORSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,4R,6R)-2,2,6-trimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-5-fluoro-4-sulfanyl-1,2-dihydro(2-^1^3C,1,3-^1^5N₂)pyrimidin-2-one
• IUPAC传统名: 1-[(3aS,4R,6R)-2,2,6-trimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-4-sulfanyl(2-^1^3C,1,3-^1^5N₂)pyrimidin-2-one
• 别名: 5'-Deoxy-2',3'-O-isopropylidene-4-thio-5-fluorocytidine-13C,15N2

登记号

• PubChem SID: 162260125
• PubChem CID: 71315500

理论计算性质

• Acid pKa: 5.2085037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0009604
• LogD (pH = 7.4): 0.30598262
• Log P: 1.4145505
• 摩尔折射率: 69.8805 cm^3
• 极化性: 27.421967 Å^3
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow Solid