{[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

• ChemBase编号: 3126
• 分子式: C9H13N2O8P
• 平均质量: 308.181881
• 单一同位素质量: 308.04095202
• SMILES: OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1ccc(=O)[nH]c1=O
• Canonical SMILES: OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
• InChIKey: LXKGKXYIAAKOCT-SHYZEUOFSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid
• IUPAC传统名: [(2R,3S,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid
• 别名: 2'-Deoxyuridine 3'-Monophosphate

登记号

• PubChem SID: 46506435; 160966570
• PubChem CID: 449392

理论计算性质

JChem

• Acid pKa: 1.0934222
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -4.1030483
• LogD (pH = 7.4): -5.2832217
• Log P: -1.6381701
• 摩尔折射率: 61.9278 cm^3
• 极化性: 24.777908 Å^3
• 极化表面积: 145.63 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: -1.55
• LOG S: -1.56
• 溶解度: 8.41e+00 g/l

详细说明

DrugBank - DB03448

Drug information: experimental