PPNDS , CAS No.1021868-77-8

CAS: 1021868-77-8 Cat. No.: P288777 Formule: C₁₈H₁₁N₄Na₄O₁₄PS₂ Poids moléculaire: 694.36 PubChem CID: 5311367

Synonyms

HMS3262L16 | HMS3267N07 | 1021868-77-8 | Tox21_500937 | P 2738 | J-000645 | PD045721 | PPNDS tetrasodium | Pyridoxal-5'-phosphate-6-(2'-naphthylazo-6'-nitro-4',8'-disulfonate) tetrasodium salt | tetrasodium;3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatoox

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Spécifications

Synonymes

HMS3262L16 | HMS3267N07 | 1021868-77-8 | Tox21_500937 | P 2738 | J-000645 | PD045721 | PPNDS tetrasodium | Pyridoxal-5'-phosphate-6-(2'-naphthylazo-6'-nitro-4',8'-disulfonate) tetrasodium salt | tetrasodium;3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatoox

Mécanismes biochimiques et physiologiques

Potent and selective P2X1receptor antagonist (pKB= 7.43 in rat vas deferens). Up to 52-fold selective over P2Y1receptors, and selective over ecto-nucleotidase,α1A-adrenoceptors, A1, A2B, H1and M3receptors.

Conditions de stockage de stockage

Store at -20°C,Desiccated

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

ANTAGONIST

Noms et identifiants

Sourires canoniques

CC1=C(C(=C(C(=N1)N=NC2=CC3=C(C=C(C=C3S(=O)(=O)[O-])[N+](=O)[O-])C(=C2)S(=O)(=O)[O-])COP(=O)([O-])[O-])C=O)O.[Na+].[Na+].[Na+].[Na+]

IUPAC Name

tetrasodium;3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)pyridin-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonate

InChIKey

XHWIRFKQZFSILU-UHFFFAOYSA-J

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

Isomères SMILES

CC1=C(C(=C(C(=N1)N=NC2=CC3=C(C=C(C=C3S(=O)(=O)[O-])[N+](=O)[O-])C(=C2)S(=O)(=O)[O-])COP(=O)([O-])[O-])C=O)O.[Na+].[Na+].[Na+].[Na+]

PubChem CID

5311367

Poids moléculaire

694.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives
        • Level5 Naphthalene sulfonates
          • Level6 1-naphthalene sulfonates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Naphthalene sulfonates
• Direct Parent: 1-naphthalene sulfonates
• Alternative Parents: 1-naphthalene sulfonic acids and derivatives Nitronaphthalenes Pyridoxals and derivatives 1-sulfo,2-unsubstituted aromatic compounds Nitroaromatic compounds Aryl-aldehydes Methylpyridines Hydroxypyridines Alkyl phosphates Vinylogous acids Sulfonyls Organosulfonic acids Heteroaromatic compounds Azo compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Organic sodium salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-naphthalene sulfonic acid or derivatives - 1-naphthalene sulfonate - 2-nitronaphthalene - Pyridoxal - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Nitroaromatic compound - 4-pyridine carboxaldehyde - Aryl-aldehyde - Methylpyridine - Hydroxypyridine - Alkyl phosphate - Organic phosphoric acid derivative - Phosphoric acid ester - Pyridine - Organic sulfonic acid or derivatives - Vinylogous acid - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Heteroaromatic compound - Azo compound - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organic oxoazanium - Organic alkali metal salt - Azacycle - Aldehyde - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Solubilité: Solvent:water, Max Conc. mg/mL: None, Max Conc. mM: 100
• Poids moléculaire: 694.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 5
• Exact Mass: 693.904 Da
• Monoisotopic Mass: 693.904 Da
• Topological Polar Surface Area: 324.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1170.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 5

XLogP3

Foire aux questions

How should this product be stored?

Store at ?20 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1021868-77-8, the molecular formula is C18H11N4Na4O14PS2, and the molecular weight is 694.36 g/mol. InChIKey XHWIRFKQZFSILU-UHFFFAOYSA-J.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.