beta-NM;NMN , CAS No.4661174

CAS: 4661174 Cat. No.: B977927 Molecular Weight: 334.220

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N
• IUPAC Name: [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• InChIKey: DAYLJWODMCOQEW-UHFFFAOYSA-N
• INCHI: 1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)
• Molecular Weight: 334.220

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Pyridine nucleotides
      • Subclass Nicotinamide nucleotides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Pyridine nucleotides
• Subclass: Nicotinamide nucleotides
• Intermediate Tree Nodes: Not available
• Direct Parent: Nicotinamide nucleotides
• Alternative Parents: Pentose phosphates Glycosylamines Monosaccharide phosphates Nicotinamides Pyridinium derivatives Alkyl phosphates Vinylogous amides Oxolanes Heteroaromatic compounds Secondary alcohols Primary carboxylic acid amides 1,2-diols Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nicotinamide-nucleotide - Pentose phosphate - Pentose-5-phosphate - Glycosyl compound - N-glycosyl compound - Monosaccharide phosphate - Pentose monosaccharide - Nicotinamide - Pyridine carboxylic acid or derivatives - Monosaccharide - Organic phosphoric acid derivative - Phosphoric acid ester - Pyridine - Pyridinium - Alkyl phosphate - Vinylogous amide - Oxolane - Heteroaromatic compound - Carboxamide group - Primary carboxylic acid amide - Secondary alcohol - 1,2-diol - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Oxacycle - Hydrocarbon derivative - Organic oxide - Organic zwitterion - Organopnictogen compound - Organic oxygen compound - Organic salt - Alcohol - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nicotinamide nucleotides. These are pyridine nucleotides, in which the pyridine base is nicotinamide or a derivative thereof.
• 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

Chemical and Physical Properties

• Molecular Weight: 334.220 g/mol
• XLogP3: -3.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 334.057 Da
• Monoisotopic Mass: 334.057 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 455.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1