disodium [(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](13C)methyl phosphate

• ChemBase编号: 179401
• 分子式: C9H11N2Na2O9P
• 平均质量: 373.10821519
• 单一同位素质量: 373.01652932
• SMILES: [13C@@H]1([13C@H]([13C@@H](O[13C@@H]1[13CH2]OP(=O)([O-])[O-])n1c(=O)[nH]c(=O)cc1)O)O.[Na+].[Na+]
• Canonical SMILES: O[13C@@H]1[13C@H](O)[13C@H](O[13C@H]1n1ccc(=O)[nH]c1=O)[13CH2]OP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C9H13N2O9P.2Na/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18);;/q;2*+1/p-2/t4-,6-,7-,8-;;/m1../s1/i3+1,4+1,6+1,7+1,8+1
• InChIKey: KURVIXMFFSNONZ-OBRVBKLMSA-L

名称和登记号

名称

• IUPAC标准名: disodium [(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-^1^3C₄)oxolan-2-yl](^1^3C)methyl phosphate
• IUPAC传统名: disodium [(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-^1^3C₄)oxolan-2-yl](^1^3C)methyl phosphate
• 别名: 5'-UMP-13C5 Disodium Salt; Disodium 5'-UMP-13C5; Disodium 5'-Uridylate-13C5; Disodium UMP-13C5; Disodium Uridine-13C5 5'-Monophosphate; Disodium Uridine-13C5 5'-Phosphate; NSC 20257-13C5; Uridine-13C5 5'-(Dihydrogen Phosphate) Disodium Salt; Uridylic Acid-13C5 Disodium Salt; Uridine-13C5 5'-Monophosphate Disodium Salt

登记号

• PubChem SID: 164235311
• PubChem CID: 71752892

理论计算性质

• Acid pKa: 1.2255025
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -4.98036
• LogD (pH = 7.4): -6.070781
• Log P: -2.538808
• 摩尔折射率: 61.1951 cm^3
• 极化性: 25.270445 Å^3
• 极化表面积: 171.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - U830007

A labelled nucleotide that is a major component of ribonucleic acid. It is found in dietary supplements as well as natural RNA rich foods and has been shown to increase cognitive function in animals.

参考文献

• Wang, L. et al.: J. Mol. Neurosci., 27, 137 (2005)