1-[(3aS,4R,6S)-6-(iodomethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-5-fluoro-1,2,3,4-tetrahydro(2-13C,1,3-15N2)pyrimidine-2,4-dione

• ChemBase编号: 165985
• 分子式: C12H14FIN2O5
• 平均质量: 415.13230583
• 单一同位素质量: 414.9905724
• SMILES: [C@H]12C([C@H](O[C@H]1[15n]1cc(c(=O)[15nH][13c]1=O)F)CI)OC(O2)(C)C
• Canonical SMILES: IC[C@H]1O[C@H]([C@@H]2C1OC(O2)(C)C)[15n]1cc(F)c(=O)[15nH][13c]1=O
• InChI: InChI=1S/C12H14FIN2O5/c1-12(2)20-7-6(3-14)19-10(8(7)21-12)16-4-5(13)9(17)15-11(16)18/h4,6-8,10H,3H2,1-2H3,(H,15,17,18)/t6-,7?,8+,10-/m1/s1/i11+1,15+1,16+1
• InChIKey: YLUWLJRPWHGNDK-WQVWEXIPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,4R,6S)-6-(iodomethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-5-fluoro-1,2,3,4-tetrahydro(2-^1^3C,1,3-^1^5N₂)pyrimidine-2,4-dione
• IUPAC传统名: 1-[(3aS,4R,6S)-6-(iodomethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro(2-^1^3C,1,3-^1^5N₂)-3H-pyrimidine-2,4-dione
• 别名: 5'-Deoxy-5'-iodo-2',3'-O-isopropylidene-5-fluorouridine-13C,15N2 >95%

登记号

• PubChem SID: 162260118
• PubChem CID: 71315494

理论计算性质

• Acid pKa: 7.424203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2960012
• LogD (pH = 7.4): 1.0166448
• Log P: 1.3010827
• 摩尔折射率: 76.4127 cm^3
• 极化性: 30.23768 Å^3
• 极化表面积: 77.1 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: DMF; DMSO; Methanol
• 外观: Off-White Solid