(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]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid triamine

• ChemBase编号: 156328
• 分子式: C15H31N5O18P2
• 平均质量: 631.376862
• 单一同位素质量: 631.11393244
• 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.N.N.N
• 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.N.N.N
• InChI: InChI=1S/C15H22N2O18P2.3H3N/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);3*1H3/t4-,6-,7+,8+,9-,10-,11+,12-,14-;;;/m1.../s1
• InChIKey: MPPFPJYBGPJGKX-QWGSIYABSA-N

名称和登记号

名称

• IUPAC标准名: (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]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid triamine
• IUPAC传统名: udp-α-D-glucuronic acid triamine
• 别名: UDP-GlcA; UDPGA; Uridine-diphosphate-glucuronic acid triammonium salt; Uridine[5′]diphospho[1]-α-D-glucopyranosuronic acid triammonium salt; Uridine 5′-diphosphoglucuronic acid triammonium salt

登记号

• CAS号: 78132-48-6
• MDL号: MFCD00077897
• Beilstein号: 3645959
• PubChem SID: 162250466
• PubChem CID: 71312295

理论计算性质

• Acid pKa: 1.716401
• 质子受体: 15
• 质子供体: 9
• LogD (pH = 5.5): -11.289436
• LogD (pH = 7.4): -12.853641
• Log P: -4.6763334
• 摩尔折射率: 106.3232 cm^3
• 极化性: 44.32593 Å^3
• 极化表面积: 308.61 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: soluble0.1 g/mL, clear, colorless

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 23/24/25-36/37/38
• 安全公开号: 22-26-36-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H311-H315-H319-H331-H335
• GHS警示性声明: P261-P280-P301 + P310-P305 + P351 + P338-P311
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98.0% (HPLC)
• 杂质: ≤3% solvent (ethanol); ≤7% water
• 线性分子式: C15H22N2O18P2 · 3NH3

详细说明

Sigma Aldrich - 94337

Other Notes
Characterization of rat liver steroid UDP-glucuronosyl transferases1