Oxtriphylline - ≥98% , Adenosine receptor antagonist, CAS No.4499-40-5, Adenosine receptor antagonist

CAS: 4499-40-5 Cat. No.: O418611 Molecular Weight: 283.33 EC Number: 224-798-7

GRADE & PURITY ≥98%

Synonyms

(2-Hydroxyethyl)trimethylammonium compound with theophylline | Choline thieophyllinate | OXTRIPHYLLINE [VANDF] | Sabidal | ETHANAMINIUM, 2-HYDROXY-N,N,N-TRIMETHYL-, SALT WITH 3,9-DIHYDRO-1,3-DIMETHYL-1H-PURINE-2,6-DIONE (1:1) | CHOLINE THEOPHYLLINATE [MAR

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product Application:

Choline theophyllinate (Oxtriphylline) is a choline salt of theophylline, which has anti-asthmatic effects.

Specifications

Synonyms

(2-Hydroxyethyl)trimethylammonium compound with theophylline | Choline thieophyllinate | OXTRIPHYLLINE [VANDF] | Sabidal | ETHANAMINIUM, 2-HYDROXY-N, N, N-TRIMETHYL-, SALT WITH 3, 9-DIHYDRO-1, 3-DIMETHYL-1H-PURINE-2, 6-DIONE (1:1) | CHOLINE THEOPHYLLINATE [MAR

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.

Action Type

INHIBITOR

Mechanism of action

Adenosine receptor antagonist

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1C(=C2C(=NC=N2)N(C1=O)C)[O-].C[N+](C)(C)CCO
• IUPAC Name: 1,3-dimethyl-2-oxopurin-6-olate;2-hydroxyethyl(trimethyl)azanium
• InChIKey: SOELXOBIIIBLRJ-UHFFFAOYSA-M
• INCHI: 1S/C7H8N4O2.C5H14NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5-7/h3,12H,1-2H3;7H,4-5H2,1-3H3/q;+1/p-1
• Isomeric SMILES: CN1C(=C2C(=NC=N2)N(C1=O)C)[O-].C[N+](C)(C)CCO
• Molecular Weight: 283.33
• Reaxy-Rn: 4928440
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4928440&ln=

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: Purinones Alkaloids and derivatives Cholines Pyrimidones Tetraalkylammonium salts Heteroaromatic compounds Imidazoles Ureas 1,2-aminoalcohols Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Organic zwitterions Organopnictogen compounds Primary alcohols
• Molecular Framework: Not available
• Substituents: Xanthine - Purinone - Alkaloid or derivatives - Choline - Pyrimidone - Pyrimidine - Azole - Imidazole - Quaternary ammonium salt - Tetraalkylammonium salt - Heteroaromatic compound - Urea - 1,2-aminoalcohol - Azacycle - Alkanolamine - Amine - Organopnictogen compound - Organic oxygen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Organic nitrogen compound - Organic oxide - Organic zwitterion - Organic salt - 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 283.330 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 283.164 Da
• Monoisotopic Mass: 283.164 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 415.000
• 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: 2

XLogP3