tetrasodium 3-(2-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonatooxy)methyl]pyridin-2-yl}diazen-1-yl)-7-nitronaphthalene-1,5-disulfonate

• ChemBase ID: 153646
• Molecular Formular: C18H11N4Na4O14PS2
• Molecular Mass: 694.361181
• Monoisotopic Mass: 693.90415681
• SMILES: Cc1c(c(c(c(n1)/N=N/c1cc2c(cc(cc2S(=O)(=O)[O-])[N+](=O)[O-])c(c1)S(=O)(=O)[O-])COP(=O)([O-])[O-])C=O)O.[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: O=Cc1c(COP(=O)([O-])[O-])c(/N=N/c2cc3c(c(c2)S(=O)(=O)[O-])cc(cc3S(=O)(=O)[O-])[N+](=O)[O-])nc(c1O)C.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C18H15N4O14PS2.4Na/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35;;;;/h2-6,24H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35);;;;/q;4*+1/p-4
• InChIKey: XHWIRFKQZFSILU-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 3-(2-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonatooxy)methyl]pyridin-2-yl}diazen-1-yl)-7-nitronaphthalene-1,5-disulfonate
• IUPAC Traditional name: tetrasodium 3-(2-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonatooxy)methyl]pyridin-2-yl}diazen-1-yl)-7-nitronaphthalene-1,5-disulfonate
• Synonyms: Pyridoxal-5′-phosphate-6-(2′-naphthylazo-6′-nitro-4′,8′-disulfonate) tetrasodium salt; PPNDS

Database IDs

• MDL Number: MFCD03093192
• PubChem SID: 162247785; 24278628
• PubChem CID: 6536816

CALCULATED PROPERTIES

• Acid pKa: -3.9107919
• H Acceptors: 16
• H Donor: 1
• LogD (pH = 5.5): -4.8146777
• LogD (pH = 7.4): -6.0770864
• Log P: -2.1657262
• Molar Refractivity: 129.9119 cm^3
• Polarizability: 50.457756 Å^3
• Polar Surface Area: 307.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble38 mg/mL
• Apperance: dark red 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 ... P2RX1(5023)

Product Information

• Empirical Formula (Hill Notation): C18H11N4O14PS2 · Na4

DETAILS

Sigma Aldrich - P2738

Biochem/physiol Actions
P2X1 Purinoreceptor antagonist.