Roseoflavin - Moligand™, ≥95% , CAS No.51093-55-1

CAS: 51093-55-1 Cat. No.: R769952 Molecular Weight: 405.41 PubChem CID: 170973

GRADE & PURITY Moligand™, ≥95%

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Roseoflavin, a chemical analog of FMN and riboflavin that has antimicrobial activity, can directly bind to FMN riboswitch aptamers and downregulate the expression of an FMN riboswitch-lacZ reporter gene in B. subtilis.

Specifications

Specifications & Purity

Moligand™, ≥95%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
• IUPAC Name: 8-(dimethylamino)-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione
• InChIKey: IGQLDUYTWDABFK-UHFFFAOYSA-N
• INCHI: 1S/C18H23N5O6/c1-8-4-9-11(5-10(8)22(2)3)23(6-12(25)15(27)13(26)7-24)16-14(19-9)17(28)21-18(29)20-16/h4-5,12-13,15,24-27H,6-7H2,1-3H3,(H,21,28,29)
• Isomeric SMILES: CC1=CC2=C(C=C1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
• RTECS: VJ1300000
• PubChem CID: 170973
• Molecular Weight: 405.41

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 Dialkylarylamines Pyrimidones Pyrazines Benzenoids Vinylogous amides Heteroaromatic compounds Secondary alcohols Lactams Polyols Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoalloxazine - Diazanaphthalene - Quinoxaline - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Pyrimidone - Pyrazine - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Tertiary amine - Secondary alcohol - Polyol - Azacycle - Organic oxide - Organopnictogen compound - Primary alcohol - Alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - 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

• Sensitivity: Light sensitive；Moisture sensitive
• Refractive Index: n20D1.71 (Predicted)
• Boil Point(°C): 732.66° C (Predicted)
• Melt Point(°C): 276-278° C
• Molecular Weight: 405.400 g/mol
• XLogP3: -1.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 405.165 Da
• Monoisotopic Mass: 405.165 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 726.000
• 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