hexasodium 8-{3-[({3-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)amino]benzamido}naphthalene-1,3,5-trisulfonate hydrate

• ChemBase ID: 154597
• Molecular Formular: C35H22N4Na6O22S6
• Molecular Mass: 1180.8914
• Monoisotopic Mass: 1179.84361005
• SMILES: c1cc(cc(c1)NC(=O)Nc1cccc(c1)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1cccc(c1)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C35H26N4O21S6.6Na.H2O/c40-33(38-25-7-9-27(63(49,50)51)23-13-21(61(43,44)45)15-29(31(23)25)65(55,56)57)17-3-1-5-19(11-17)36-35(42)37-20-6-2-4-18(12-20)34(41)39-26-8-10-28(64(52,53)54)24-14-22(62(46,47)48)16-30(32(24)26)66(58,59)60;;;;;;;/h1-16H,(H,38,40)(H,39,41)(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;;;;1H2/q;6*+1;/p-6
• InChIKey: FLINBQMOKZJBEC-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: hexasodium 8-{3-[({3-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)amino]benzamido}naphthalene-1,3,5-trisulfonate hydrate
• IUPAC Traditional name: hexasodium 8-{3-[({3-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)amino]benzamido}naphthalene-1,3,5-trisulfonate hydrate
• Synonyms: 8,8′-[Carbonylbis(imino-3,1-phenylene carbonylimino)]bis(1,3,5-naphthalene-trisulfonic acid) hexasodium salt hydrate; NF 023 hydrate

Database IDs

• CAS Number: 104869-31-0(anhydrous)
• MDL Number: MFCD11046019
• PubChem SID: 162248735; 24278597
• PubChem CID: 71311907

CALCULATED PROPERTIES

• Acid pKa: -3.4686701
• H Acceptors: 21
• H Donor: 4
• LogD (pH = 5.5): -11.891586
• LogD (pH = 7.4): -11.893029
• Log P: 2.3668187
• Molar Refractivity: 227.025 cm^3
• Polarizability: 91.85321 Å^3
• Polar Surface Area: 442.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: >20 mg/mL
• Apperance: white to off-white solid

Safety Information

• Storage Condition: desiccated
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... P2RX1(5023), P2RY1(5028), P2RY11(5032), P2RY2(5029)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C35H20N4O21S6 · 6Na · xH2O

DETAILS

Sigma Aldrich - N8652

Biochem/physiol Actions
NF 023 is a potent, selective P2X1 purinoceptor antagonist.
Packaging
Desiccate