Theophylline Sodium Glycinate , CAS No.8000-10-0

CAS: 8000-10-0 Cat. No.: T1024768 EC Number: 616-765-4 PubChem CID: 23663537

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(C(=O)[O-])N.[Na+]
• IUPAC Name: sodium;2-aminoacetate;1,3-dimethyl-7H-purine-2,6-dione
• InChIKey: AIJQWRAOMFRHTQ-UHFFFAOYSA-M
• INCHI: 1S/C7H8N4O2.C2H5NO2.Na/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2(4)5;/h3H,1-2H3,(H,8,9);1,3H2,(H,4,5);/q;;+1/p-1
• Isomeric SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(C(=O)[O-])N.[Na+]
• Alternate CAS: 8000-10-0,10092-68-9
• PubChem CID: 23663537
• MeSH Entry Terms: 1,3 Dimethylxanthine;1,3-Dimethylxanthine;3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione;Accurbron;Aerobin;Aerolate;Afonilum Retard;Anhydrous, Theophylline;Aquaphyllin;Armophylline;Bronchoparat;Bronkodyl;Constant T;Constant-T;ConstantT;ct, theo von;Elixophy

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: 6-oxopurines Alpha amino acids Alkaloids and derivatives Pyrimidones Vinylogous amides Imidazoles Heteroaromatic compounds Ureas Amino acids Lactams Carboxylic acid salts Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organic sodium salts Organic zwitterions
• Molecular Framework: Not available
• Substituents: Xanthine - 6-oxopurine - Alpha-amino acid - Alpha-amino acid or derivatives - Purinone - Alkaloid or derivatives - Pyrimidone - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Amino acid - Carboxylic acid salt - Lactam - Urea - Azacycle - Organic alkali metal salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic zwitterion - Primary aliphatic amine - Amine - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organooxygen compound - Carbonyl group - Organic oxygen compound - Primary amine - Organic sodium salt - Organic nitrogen compound - Organic salt - 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

Chemical and Physical Properties

• Molecular Weight: 277.210 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 277.079 Da
• Monoisotopic Mass: 277.079 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 314.000
• 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: 3

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