[2,3,4-Triacetyloxy-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] acetate , CAS No.752-13-6

CAS: 752-13-6 Cat. No.: T1010987 Molecular Weight: 544.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• IUPAC Name: [2,3,4-triacetyloxy-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] acetate
• InChIKey: VKVDYPHLGLIXAG-UHFFFAOYSA-N
• INCHI: 1S/C25H28N4O10/c1-11-7-17-18(8-12(11)2)29(23-21(26-17)24(34)28-25(35)27-23)9-19(37-14(4)31)22(39-16(6)33)20(38-15(5)32)10-36-13(3)30/h7-8,19-20,22H,9-10H2,1-6H3,(H,28,34,35)
• Molecular Weight: 544.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pteridines and derivatives
      • Subclass Alloxazines and isoalloxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pteridines and derivatives
• Subclass: Alloxazines and isoalloxazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavins
• Alternative Parents: Tetracarboxylic acids and derivatives Quinoxalines Pyrimidones Pyrazines Benzenoids Vinylogous amides Heteroaromatic compounds Lactams Carboxylic acid esters Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavin - Tetracarboxylic acid or derivatives - Diazanaphthalene - Quinoxaline - Pyrimidone - Pyrazine - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavins. These are compounds containing a flavin (7,8-dimethyl-benzo[g]pteridine-2,4-dione) moiety, with a structure characterized by an isoalloaxzine tricyclic 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

Chemical and Physical Properties

• Molecular Weight: 544.500 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 13
• Exact Mass: 544.181 Da
• Monoisotopic Mass: 544.181 Da
• Topological Polar Surface Area: 179.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 1100.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1