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Theophylline Sodium Glycinate

PubChem CID
23663537
Structure
Theophylline Sodium Glycinate_small.png
Molecular Formula
Synonyms
  • THEOPHYLLINE SODIUM GLYCINATE
  • 8000-10-0
  • Sodium theophylline glycinate
  • Pemophyllin
  • Asbron
Molecular Weight
277.21 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2008-02-05
  • Modify:
    2025-01-18
Description
THEOPHYLLINE SODIUM GLYCINATE is a small molecule drug with a maximum clinical trial phase of IV that was first approved in 1982.
A methyl xanthine derivative from tea with diuretic, smooth muscle relaxant, bronchial dilation, cardiac and central nervous system stimulant activities. Theophylline inhibits the 3',5'-CYCLIC NUCLEOTIDE PHOSPHODIESTERASE that degrades CYCLIC AMP thus potentiates the actions of agents that act through ADENYLYL CYCLASES and cyclic AMP.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Theophylline Sodium Glycinate.png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported element, mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;2-aminoacetate;1,3-dimethyl-7H-purine-2,6-dione
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

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
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

AIJQWRAOMFRHTQ-UHFFFAOYSA-M
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(C(=O)[O-])N.[Na+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C9H12N5NaO4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

8000-10-0
10092-68-9

2.3.2 European Community (EC) Number

2.3.3 UNII

2.3.4 ChEMBL ID

2.3.5 DSSTox Substance ID

2.3.6 KEGG ID

2.3.7 Wikidata

2.4 Synonyms

2.4.1 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
  • Elixophyllin
  • Euphylong
  • Glycinate, Theophylline Sodium
  • Glycine Theophyllinate
  • Lodrane
  • Monospan
  • Nuelin
  • Nuelin S.A.
  • Quibron T SR
  • Quibron T-SR
  • Quibron TSR
  • Slo Phyllin
  • Slo-Phyllin
  • SloPhyllin
  • Sodium Glycinate, Theophylline
  • Somophyllin T
  • Somophyllin-T
  • SomophyllinT
  • Sustaire
  • Synophylate
  • Theo 24
  • Theo Dur
  • theo von ct
  • Theo-24
  • Theo-Dur
  • Theo24
  • Theobid
  • Theocin
  • Theoconfin Continuous
  • Theodur
  • Theolair
  • Theolix
  • Theon
  • Theonite
  • Theopek
  • Theophyllinate, Glycine
  • Theophylline
  • Theophylline Anhydrous
  • Theophylline Sodium Glycinate
  • Theospan
  • Theostat
  • Theovent
  • Uniphyl
  • Uniphyllin
  • Uniphylline
  • von ct, theo

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
277.21 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
277.07869816 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
277.07869816 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
135 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
314
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Chemical Classes

3.2.1 Drugs

3.2.1.1 Human Drugs
Human drug -> Active ingredient (THEOPHYLLINE SODIUM GLYCINATE)
Human drug -> Discontinued

5 Chemical Vendors

6 Drug and Medication Information

6.1 FDA Approved Drugs

6.2 FDA Orange Book

7 Pharmacology and Biochemistry

7.1 MeSH Pharmacological Classification

Bronchodilator Agents
Agents that cause an increase in the expansion of a bronchus or bronchial tubes. (See all compounds classified as Bronchodilator Agents.)
Phosphodiesterase Inhibitors
Compounds which inhibit or antagonize the biosynthesis or actions of phosphodiesterases. (See all compounds classified as Phosphodiesterase Inhibitors.)
Purinergic P1 Receptor Antagonists
Compounds that bind to and block the stimulation of PURINERGIC P1 RECEPTORS. (See all compounds classified as Purinergic P1 Receptor Antagonists.)
Vasodilator Agents
Drugs used to cause dilation of the blood vessels. (See all compounds classified as Vasodilator Agents.)

8 Use and Manufacturing

8.1 Uses

8.1.1 Use Classification

Human Drugs -> FDA Approved Drug Products with Therapeutic Equivalence Evaluations (Orange Book) -> Active Ingredients

9 Toxicity

9.1 Toxicological Information

9.1.1 Acute Effects

10 Literature

10.1 Consolidated References

10.2 NLM Curated PubMed Citations

10.3 Springer Nature References

10.4 Chemical Co-Occurrences in Literature

10.5 Chemical-Gene Co-Occurrences in Literature

10.6 Chemical-Disease Co-Occurrences in Literature

11 Patents

11.1 Depositor-Supplied Patent Identifiers

11.2 WIPO PATENTSCOPE

11.3 Chemical Co-Occurrences in Patents

11.4 Chemical-Disease Co-Occurrences in Patents

11.5 Chemical-Gene Co-Occurrences in Patents

12 Classification

12.1 MeSH Tree

12.2 KEGG: ATC

12.3 KEGG: Target-based Classification of Drugs

12.4 KEGG: Drug Groups

12.5 ChemIDplus

12.6 EPA DSSTox Classification

12.7 MolGenie Organic Chemistry Ontology

13 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA DSSTox
    Sodium aminoacetate--1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione (1/1/1)
    https://comptox.epa.gov/dashboard/DTXSID60905845
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  4. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    Glycine, mixt. with 3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione sodium salt (1:1)
    https://echa.europa.eu/substance-information/-/substanceinfo/100.130.707
  5. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  6. Drugs@FDA
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  7. FDA Orange Book
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  8. KEGG
    LICENSE
    Academic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial license
    https://www.kegg.jp/kegg/legal.html
    Anatomical Therapeutic Chemical (ATC) classification
    http://www.genome.jp/kegg-bin/get_htext?br08303.keg
    Target-based classification of drugs
    http://www.genome.jp/kegg-bin/get_htext?br08310.keg
  9. Open Targets
    LICENSE
    Datasets generated by the Open Targets Platform are freely available for download.
    https://platform-docs.opentargets.org/licence
  10. Springer Nature
  11. Wikidata
    theophylline sodium glycinate
    https://www.wikidata.org/wiki/Q27255528
  12. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
    Phosphodiesterase Inhibitors
    https://www.ncbi.nlm.nih.gov/mesh/68010726
    Purinergic P1 Receptor Antagonists
    https://www.ncbi.nlm.nih.gov/mesh/68058915
  13. PubChem
  14. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  15. PATENTSCOPE (WIPO)
CONTENTS