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Tedralan

PubChem CID
3080648
Structure
Tedralan_small.png
Molecular Formula
Synonyms
  • Tedralan
  • 8057-98-5
  • Ephedrine - phenobarbital - theophylline
  • Ephedrine, phenobarbital, theophylline drug combination
  • 1,3-dimethyl-7H-purine-2,6-dione;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride
Molecular Weight
614.1 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Tedralan.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,3-dimethyl-7H-purine-2,6-dione;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C12H12N2O3.C10H15NO.C7H8N4O2.ClH/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;1-8(11-2)10(12)9-6-4-3-5-7-9;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);3-8,10-12H,1-2H3;3H,1-2H3,(H,8,9);1H/t;8-,10-;;/m.0../s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

NKJQUBGQMMGWMJ-JBURPYQASA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2.C[C@@H]([C@@H](C1=CC=CC=C1)O)NC.CN1C2=C(C(=O)N(C1=O)C)NC=N2.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C29H36ClN7O6
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

8057-98-5

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • ephedrine - phenobarbital - theophylline
  • ephedrine, phenobarbital, theophylline drug combination
  • Tedral
  • tedralan

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
614.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
613.2415596 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
613.2415596 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
177 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
43
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
727
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
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
4
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

7 Classification

7.1 MeSH Tree

7.2 ChemIDplus

7.3 EPA DSSTox Classification

8 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    Ephedrine mixture with phenobarbital and theophylline
    https://comptox.epa.gov/dashboard/DTXSID80230404
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. Wikidata
    Ephedrine mixture with phenobarbital and theophylline
    https://www.wikidata.org/wiki/Q83110933
  4. PubChem
  5. 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
    ephedrine, phenobarbital, theophylline drug combination
    https://www.ncbi.nlm.nih.gov/mesh/67009390
  6. NCBI
CONTENTS