{[(2S,3R,5R)-3-hydroxy-5-[(4S)-4-hydroxy-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]oxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 3890
• 分子式: C9H15N2O8P
• 平均质量: 310.197761
• 单一同位素质量: 310.05660208
• SMILES: O[C@@H]1NC(=O)N(C=C1)[C@H]1C[C@@H](O)[C@H](COP(=O)(O)O)O1
• Canonical SMILES: O[C@H]1C=CN(C(=O)N1)[C@H]1C[C@H]([C@@H](O1)COP(=O)(O)O)O
• InChI: InChI=1S/C9H15N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-8,12-13H,3-4H2,(H,10,14)(H2,15,16,17)/t5-,6+,7+,8-/m1/s1
• InChIKey: ILSIYJVILUIVPM-VGRMVHKJSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,5R)-3-hydroxy-5-[(4S)-4-hydroxy-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]oxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2S,3R,5R)-3-hydroxy-5-[(4S)-4-hydroxy-2-oxo-3,4-dihydropyrimidin-1-yl]oxolan-2-yl]methoxyphosphonic acid
• 别名: ((2r,3s,5r)-3-Hydroxy-5-(4-Hydroxy-2-Oxo-3,4-Dihydropyrimidin-1(2h)-Yl)-Tetrahydrofuran-2-Yl)Methyldihydrogen Phosphate

登记号

• PubChem SID: 160967326; 46505026
• PubChem CID: 46936941

理论计算性质

JChem

• Acid pKa: 1.2327574
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -4.374826
• LogD (pH = 7.4): -5.458069
• Log P: -1.9344695
• 摩尔折射率: 62.8035 cm^3
• 极化性: 25.299755 Å^3
• 极化表面积: 148.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.31
• LOG S: -1.5
• 溶解度: 9.82e+00 g/l

详细说明

DrugBank - DB04280

Drug information: experimental