tetrasodium 4-[(E)-2-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonatooxy)methyl]pyridin-2-yl}diazen-1-yl]benzene-1,3-disulfonate hydrate

• ChemBase编号: 134286
• 分子式: C14H12N3Na4O13PS2
• 平均质量: 617.320221
• 单一同位素质量: 616.91399321
• SMILES: Cc1c(c(c(c(n1)/N=N/c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])COP(=O)([O-])[O-])C=O)O.O.[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: O=Cc1c(COP(=O)([O-])[O-])c(/N=N/c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])nc(c1O)C.O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C14H14N3O12PS2.4Na.H2O/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28;;;;;/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28);;;;;1H2/q;4*+1;/p-4/b17-16+
• InChIKey: JTTDHFFNVGHDLN-YDTRVRFHSA-J

名称和登记号

名称

• IUPAC标准名: tetrasodium 4-[(E)-2-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonatooxy)methyl]pyridin-2-yl}diazen-1-yl]benzene-1,3-disulfonate hydrate
• IUPAC传统名: tetrasodium 4-[(E)-2-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonatooxy)methyl]pyridin-2-yl}diazen-1-yl]benzene-1,3-disulfonate hydrate
• 别名: 4-[[4-Formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]-2-pyridinyl]azo]-1,3-benzenedisulfonic acid tetrasodium salt; PPADS tetrasodium salt hydrate; Pyridoxal phosphate-6-azo(benzene-2,4-disulfonic acid) tetrasodium salt hydrate

登记号

• CAS号: 192575-19-2(anhydrous)
• MDL号: MFCD11046026
• PubChem SID: 24277733; 162228563
• PubChem CID: 71308787

理论计算性质

• Acid pKa: -3.335209
• 质子受体: 14
• 质子供体: 1
• LogD (pH = 5.5): -5.7441883
• LogD (pH = 7.4): -7.0077314
• Log P: -3.1213486
• 摩尔折射率: 106.137 cm^3
• 极化性: 41.152256 Å^3
• 极化表面积: 261.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: >10 mg/mL
• 外观: red to orange solid

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

药理学性质

• 相关基因信息: human ... LPAR4(2846), LTB4R(1241), P2RX1(5023), P2RY1(5028), P2RY10(27334), P2RY11(5032), P2RY12(64805), P2RY13(53829), P2RY14(9934), P2RY2(5029), P2RY4(5030), P2RY5(10161), P2RY6(5031), P2RY8(286530)

产品相关信息

• 纯度: ≥98% (HPLC)

详细说明

Sigma Aldrich - P178

Biochem/physiol Actions
Selective P2 purinoceptor antagonist which blocks responses at both pre- and post-junctional sites.
Caution
Light sensitive