8-amino-3-benzyl-7-methylbenzo[g]pteridine-2,4(1H,3H)-dione , CAS No.300732-62-1

CAS: 300732-62-1 Cat. No.: A1295820 Molecular Weight: 333.3

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1N)N=C3C(=N2)C(=O)N(C(=O)N3)CC4=CC=CC=C4
• IUPAC Name: 8-amino-3-benzyl-7-methyl-1H-benzo[g]pteridine-2,4-dione
• InChIKey: BOJTYVQFSDEEIX-UHFFFAOYSA-N
• INCHI: 1S/C18H15N5O2/c1-10-7-13-14(8-12(10)19)21-16-15(20-13)17(24)23(18(25)22-16)9-11-5-3-2-4-6-11/h2-8H,9,19H2,1H3,(H,21,22,25)
• Molecular Weight: 333.3

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: Alloxazines and isoalloxazines
• Alternative Parents: Quinoxalines Pyrimidones Pyrazines Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoalloxazine - Quinoxaline - Pyrimidone - Monocyclic benzene moiety - Pyrazine - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Azacycle - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alloxazines and isoalloxazines. These are organic compounds comprising the (iso)alloxazine structure (Benzo[g]pteridine-2,4-dione).
• 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: 333.300 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 333.123 Da
• Monoisotopic Mass: 333.123 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 536.000
• 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