1-[(2R,3R,4S,5S)-4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 181183
• 分子式: C9H10FN5O5
• 平均质量: 287.2046032
• 单一同位素质量: 287.06659667
• SMILES: n1([C@H]2[C@@H]([C@@H]([C@H](O2)CO)N=[N+]=[N-])O)c(=O)[nH]c(=O)c(c1)F
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1N=[N+]=[N-])O)n1cc(F)c(=O)[nH]c1=O
• InChI: InChI=1S/C9H10FN5O5/c10-3-1-15(9(19)12-7(3)18)8-6(17)5(13-14-11)4(2-16)20-8/h1,4-6,8,16-17H,2H2,(H,12,18,19)/t4-,5-,6-,8-/m1/s1
• InChIKey: AWEWMNDSGXRWGS-UAKXSSHOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,4S,5S)-4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[(2R,3R,4S,5S)-4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164237093
• PubChem CID: 7074855

理论计算性质

• Acid pKa: 7.6743226
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.5123647
• LogD (pH = 7.4): -1.6920528
• Log P: -1.3954548
• 摩尔折射率: 59.061 cm^3
• 极化性: 22.516968 Å^3
• 极化表面积: 128.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds