{[(2S,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 3445
• 分子式: C9H14N3O7P
• 平均质量: 307.197121
• 单一同位素质量: 307.05693643
• SMILES: Nc1nc(=O)n(cc1)[C@H]1C[C@@H](O)[C@H](COP(=O)(O)O)O1
• Canonical SMILES: O[C@@H]1C[C@@H](O[C@H]1COP(=O)(O)O)n1ccc(nc1=O)N
• InChI: InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8-/m1/s1
• InChIKey: NCMVOABPESMRCP-GKROBHDKSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid
• 别名: 2'-Deoxycytidine-5'-Monophosphate

登记号

• CAS号: 1032-65-1
• PubChem SID: 46506941; 160966884
• PubChem CID: 6328614

理论计算性质

JChem

• Acid pKa: 0.95509636
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -4.460119
• LogD (pH = 7.4): -5.5439005
• Log P: -2.630086
• 摩尔折射率: 63.907 cm^3
• 极化性: 25.347824 Å^3
• 极化表面积: 154.91 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: -2.13
• LOG S: -1.45
• 溶解度: 1.09e+01 g/l

详细说明

DrugBank - DB03798

• Drug Groups: experimental
• Description: Deoxycytidine (dihydrogen phosphate). A deoxycytosine nucleotide containing one phosphate group esterified to the deoxyribose moiety in the 2'-,3'- or 5- positions. [PubChem]