3-[(E)-{4-Formyl-5-Hydroxy-6-Methyl-3-[(Phosphonooxy)methyl]pyridin-2-Yl}diazenyl]-7-Nitronaphthalene-1,5-Disulfonic Acid , CAS No.E668852

CAS: E668852 Cat. No.: E668852 Molecular Weight: 606.4

Synonyms

3-[(E)-{4-Formyl-5-Hydroxy-6-Methyl-3-[(Phosphonooxy)methyl]pyridin-2-Yl}diazenyl]-7-Nitronaphthalene-1,5-Disulfonic Acid | 20V | Lopac0_000937 | BDBM50118244 | NCGC00163314-01 | PD039226 | Q27452617 | PPNDS; Pyridoxal-5'-phosphate-6-(2'-naphthylazo-6'-ni

Storage

Room temperature

Specifications

Synonyms

3-[(E)-{4-Formyl-5-Hydroxy-6-Methyl-3-[(Phosphonooxy)methyl]pyridin-2-Yl}diazenyl]-7-Nitronaphthalene-1, 5-Disulfonic Acid | 20V | Lopac0_000937 | BDBM50118244 | NCGC00163314-01 | PD039226 | Q27452617 | PPNDS; Pyridoxal-5'-phosphate-6-(2'-naphthylazo-6'-ni

Storage

Room temperature

Product Properties

• ALogP: -0.4

Names and Identifiers

• Canonical 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
• IUPAC Name: 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid
• InChIKey: CMVLDSZYDWJTCG-UHFFFAOYSA-N
• INCHI: 1S/C18H15N4O14PS2/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)
• Isomeric 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
• Molecular Weight: 606.4
• Reaxy-Rn: 10047917
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10047917&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 Hydroxypyridines Methylpyridines Monoalkyl phosphates Vinylogous acids Sulfonyls Heteroaromatic compounds Organosulfonic acids Azo compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic salts Organic oxides Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-naphthalene sulfonic acid or derivatives - 1-naphthalene sulfonate - 2-nitronaphthalene - Pyridoxal - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Nitroaromatic compound - 4-pyridine carboxaldehyde - Methylpyridine - Hydroxypyridine - Aryl-aldehyde - Monoalkyl phosphate - Alkyl phosphate - Organic phosphoric acid derivative - Phosphoric acid ester - Pyridine - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid - Vinylogous acid - Organic nitro compound - Azo compound - C-nitro compound - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aldehyde - Organic nitrogen compound - Organic salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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

Associated Targets(Human)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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P2RX7 Tchem P2X purinoceptor 7 (5534 Activities)

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P2RX1 Tchem P2X purinoceptor 1 (328 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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POLK Tbio DNA polymerase kappa (8653 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)

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Associated Targets(non-human)

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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Mapt Microtubule-associated protein tau (6 Activities)

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Impa1 Inositol monophosphatase 1 (16203 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 606.400 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 8
• Exact Mass: 605.976 Da
• Monoisotopic Mass: 605.976 Da
• Topological Polar Surface Area: 313.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 1210.000
• 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: 1