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 ID: 134286
• Molecular Formular: C14H12N3Na4O13PS2
• Molecular Mass: 617.320221
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: -3.335209
• H Acceptors: 14
• H Donor: 1
• LogD (pH = 5.5): -5.7441883
• LogD (pH = 7.4): -7.0077314
• Log P: -3.1213486
• Molar Refractivity: 106.137 cm^3
• Polarizability: 41.152256 Å^3
• Polar Surface Area: 261.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: >10 mg/mL
• Apperance: red to orange solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: 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)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - P178

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