{2-[({[(2R,3R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]ethyl}trimethylazanium

• ChemBase编号: 179398
• 分子式: C14H25N3O12P2
• 平均质量: 489.308722
• 单一同位素质量: 489.09134652
• SMILES: [C@H]1(C([C@@H](O[C@@H]1COP(=O)(OP(=O)(OCC[N+](C)(C)C)[O-])O)n1c(=O)[nH]c(=O)cc1)O)O
• Canonical SMILES: O[C@H]1[C@@H](COP(=O)(OP(=O)(OCC[N+](C)(C)C)[O-])O)O[C@H](C1O)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C14H25N3O12P2/c1-17(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)16-5-4-10(18)15-14(16)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H2-,15,18,21,22,23,24,25)/t9-,11+,12?,13-/m1/s1
• InChIKey: HLGXKBPFICLHPF-YJHHQHARSA-N

名称和登记号

名称

• IUPAC标准名: {2-[({[(2R,3R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]ethyl}trimethylazanium
• IUPAC传统名: [2-({[(2R,3R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)ethyl]trimethylazanium
• 别名: Uridine 5'-(Trihydrogen Diphosphate) P'-[2-(Trimethylammonio)ethyl] Ester Ammonium Salt; Uridine Diphosphate Choline Ammonium Salt

登记号

• CAS号: 99492-83-8
• PubChem SID: 164235308
• PubChem CID: 71752888

理论计算性质

• Acid pKa: 1.843904
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -6.707776
• LogD (pH = 7.4): -7.073909
• Log P: -6.726338
• 摩尔折射率: 111.6047 cm^3
• 极化性: 40.80974 Å^3
• 极化表面积: 204.22 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - U829930

CDPcholine cholinephosphotransferase analog.

参考文献

• Kennedy, E.P., et al.: J. Biol. Chem., 222, 185 (1956)