disodium (3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl ({[(2R,3S,4R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate

• ChemBase编号: 132466
• 分子式: C17H25N3Na2O17P2
• 平均质量: 651.317362
• 单一同位素质量: 651.04545818
• SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1OP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H](C(O1)n1ccc(=O)[nH]c1=O)O)O)CO)O)O.[Na+].[Na+]
• Canonical SMILES: OC[C@H]1OC(OP(=O)(OP(=O)(OC[C@H]2OC([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@H]1O)O)NC(=O)C.[Na+].[Na+]
• InChI: InChI=1S/C17H27N3O17P2.2Na/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28;;/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28);;/q;2*+1/p-2/t7-,8-,10-,11+,12-,13-,14-,15?,16?;;/m1../s1
• InChIKey: HXWKMJZFIJNGES-QCVFHWOISA-L

名称和登记号

名称

• IUPAC标准名: disodium (3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl ({[(2R,3S,4R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate
• IUPAC传统名: disodium (3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl {[(2R,3S,4R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphonate
• 别名: UDP-N-acetylgalactosamine; UDP-GalNAc; Uridine[5′]diphospho[1](2-acetamino-2-deoxy-α-D-galactopyranose) disodium salt; Uridine 5′-diphospho-N-acetylgalactosamine disodium salt

登记号

• CAS号: 108320-87-2
• MDL号: MFCD00077894
• Beilstein号: 5375867
• PubChem SID: 24900653; 162226743
• PubChem CID: 16220073

理论计算性质

• Acid pKa: 1.7372135
• 质子受体: 14
• 质子供体: 7
• LogD (pH = 5.5): -9.700449
• LogD (pH = 7.4): -10.033443
• Log P: -5.284643
• 摩尔折射率: 115.3137 cm^3
• 极化性: 48.24109 Å^3
• 极化表面积: 306.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble50 mg/mL, clear, colorless

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98%; ≥99.0% (HPLC)
• 杂质: ≤3 mol/mol water; ≤6% solvent (ethanol)
• Empirical Formula (Hill Notation): C17H25N3Na2O17P2