trisodium (2S,3S,4S,5R,6R)-6-{[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

• ChemBase编号: 132992
• 分子式: C15H19N2Na3O18P2
• 平均质量: 646.230792
• 单一同位素质量: 645.98011788
• SMILES: c1cn(c(=O)[nH]c1=O)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)O)O.[Na+].[Na+].[Na+]
• Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C15H22N2O18P2.3Na/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25;;;/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26);;;/q;3*+1/p-3/t4-,6-,7+,8+,9-,10-,11+,12-,14-;;;/m1.../s1
• InChIKey: XXXUNWUNTOMVIG-QWGSIYABSA-K

名称和登记号

名称

• IUPAC标准名: trisodium (2S,3S,4S,5R,6R)-6-{[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
• IUPAC传统名: trisodium udp-α-D-glucuronate
• 别名: Uridine[5′]diphospho[1]-α-D-glucopyranosuronic acid 三钠盐; 尿苷-二磷酸-葡萄糖醛酸 三钠盐; 尿苷-5′-二磷酸葡糖醛酸 三钠盐; UDP-GlcA; UDPGA; Uridine 5′-diphosphoglucuronic acid trisodium salt; Uridine-diphosphate-glucuronic acid trisodium salt; Uridine[5′]diphospho[1]-α-D-glucopyranosuronic acid trisodium salt

登记号

• CAS号: 63700-19-6
• MDL号: MFCD03452710
• PubChem SID: 24900659; 162227269
• PubChem CID: 16220076

理论计算性质

• Acid pKa: 1.716401
• 质子受体: 15
• 质子供体: 6
• LogD (pH = 5.5): -11.289436
• LogD (pH = 7.4): -12.853641
• Log P: -4.6763334
• 摩尔折射率: 114.9169 cm^3
• 极化性: 43.966633 Å^3
• 极化表面积: 317.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble10 mg/mL, clear, colorless

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥99.0% (HPLC); 98-100%
• 杂质: ≤10% water; ≤4% solvent (ethanol)
• Empirical Formula (Hill Notation): C15H19N2Na3O18P2

详细说明

Sigma Aldrich - U6751

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. U6751.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.