Xanthinol niacinate - ≥98% , CAS No.437-74-1

CAS: 437-74-1 Cat. No.: X338692 Molecular Weight: 434.46 EC Number: 207-115-7 PubChem CID: 9912

GRADE & PURITY ≥98%

Synonyms

CAS-437-74-1 | MFCD00058342 | Nicotinato de xantinol | Nicotinic acid compound with 7-(2-hydroxy-3-((2-hydroxyethyl)(methyl)amino)propyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (1:1) | NC00347 | SR-01000000242-4 | Xanthinol niacinate [USAN] | HMS205

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Xanthinol niacinate is a combination of xanthinol and niacin which acts as a vasodilator. Studies show that Xanthinol niacinate can modulate tumors during their reoxygenation. Xanthinol niacinate also displays anti-platelet and thrombolytic activity. In addition, this compound can reduce whole blood viscosity, as a result of its anti-platelet activity and decrease cholesterol and fibrinogen.

Specifications

Synonyms

CAS-437-74-1 | MFCD00058342 | Nicotinato de xantinol | Nicotinic acid compound with 7-(2-hydroxy-3-((2-hydroxyethyl)(methyl)amino)propyl)-1, 3-dimethyl-3, 7-dihydro-1H-purine-2, 6-dione (1:1) | NC00347 | SR-01000000242-4 | Xanthinol niacinate [USAN] | HMS205

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751887
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751887
• Canonical Smiles: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O.C1=CC(=CN=C1)C(=O)O
• IUPAC Name: 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid
• InChIKey: GEPMAHVDJHFBJI-UHFFFAOYSA-N
• INCHI: 1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)
• Isomeric SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O.C1=CC(=CN=C1)C(=O)O
• RTECS: QT1500000
• PubChem CID: 9912
• Molecular Weight: 434.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Pyridinecarboxylic acids Pyrimidones N-substituted imidazoles Heteroaromatic compounds Vinylogous amides Trialkylamines 1,2-aminoalcohols Lactams Ureas Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Xanthine - 6-oxopurine - Purinone - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Alkaloid or derivatives - Pyrimidone - N-substituted imidazole - Pyridine - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Urea - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - 1,2-aminoalcohol - Lactam - Alkanolamine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary alcohol - Amine - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
• 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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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

Discover Target: EHMT2

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Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 180-189° C
• Molecular Weight: 434.400 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 434.191 Da
• Monoisotopic Mass: 434.191 Da
• Topological Polar Surface Area: 152.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 548.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3