disodium (2R,3S,4R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphate

• ChemBase编号: 179400
• 分子式: C9H11N2Na2O9P
• 平均质量: 368.144941
• 单一同位素质量: 367.99975513
• SMILES: c1c(=O)[nH]c(=O)n(c1)C1O[C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])CO.[Na+].[Na+]
• Canonical SMILES: OC[C@H]1OC([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1ccc(=O)[nH]c1=O.[Na+].[Na+]
• InChI: InChI=1S/C9H13N2O9P.2Na/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15;;/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18);;/q;2*+1/p-2/t4-,6-,7-,8?;;/m1../s1
• InChIKey: HJQGLDGSQSMKFD-YVBKPDKPSA-L

名称和登记号

名称

• IUPAC标准名: disodium (2R,3S,4R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphate
• IUPAC传统名: disodium (2R,3S,4R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphate
• 别名: Uridylic Acid Disodium Salt; 3’-UMP NA; Disodium 3'-UMP; Uridine 3'-Monophosphate Disodium Salt

登记号

• CAS号: 35170-03-7
• PubChem SID: 164235310
• PubChem CID: 71752891

理论计算性质

• Acid pKa: 0.87477887
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -5.0558267
• LogD (pH = 7.4): -6.3712187
• 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

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid
• 熔点: >215°C (dec.)

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: 00C

详细说明

Toronto Research Chemicals - U830000

A nucleoside used in the synthesis of ribothymidine-3'-phosphate.