[(2R,4S,5R)-3,4-bis(benzoyloxy)-5-[5-fluoro-2,4-dioxo-1,2,3,4-tetrahydro(2-13C,1,3-15N2)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate

• ChemBase编号: 178897
• 分子式: C30H23FN2O9
• 平均质量: 577.48949583
• 单一同位素质量: 577.13618317
• SMILES: [C@@H]1(C([C@H](O[C@H]1[15n]1cc(c(=O)[15nH][13c]1=O)F)COC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OC1[C@@H](COC(=O)c2ccccc2)O[C@H]([C@H]1OC(=O)c1ccccc1)[15n]1cc(F)c(=O)[15nH][13c]1=O
• InChI: InChI=1S/C30H23FN2O9/c31-21-16-33(30(38)32-25(21)34)26-24(42-29(37)20-14-8-3-9-15-20)23(41-28(36)19-12-6-2-7-13-19)22(40-26)17-39-27(35)18-10-4-1-5-11-18/h1-16,22-24,26H,17H2,(H,32,34,38)/t22-,23?,24+,26-/m1/s1/i30+1,32+1,33+1
• InChIKey: JJFICUPIRKNFIU-JOXVEYRKSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,4S,5R)-3,4-bis(benzoyloxy)-5-[5-fluoro-2,4-dioxo-1,2,3,4-tetrahydro(2-^1^3C,1,3-^1^5N₂)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
• IUPAC传统名: [(2R,4S,5R)-3,4-bis(benzoyloxy)-5-[5-fluoro-2,4-dioxo(2-^1^3C,1,3-^1^5N₂)-3H-pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
• 别名: 5-Fluoro-uridine 2',3',5'-Tribenzoate:; 2',3',5'-Tri-O-benzoyl-5-fluorouridine-13C,15N2

登记号

• PubChem SID: 164234807
• PubChem CID: 71752678

理论计算性质

• Acid pKa: 7.6741686
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.267235
• LogD (pH = 7.4): 5.087496
• Log P: 5.2701
• 摩尔折射率: 142.2345 cm^3
• 极化性: 55.10566 Å^3
• 极化表面积: 137.54 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; DMSO
• 外观: White Powder