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4499-40-5 molecular structure
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(2-hydroxyethyl)trimethylazanium; 1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-ide

ChemBase ID: 1153
Molecular Formular: C12H21N5O3
Molecular Mass: 283.32684
Monoisotopic Mass: 283.16443956
SMILES and InChIs

SMILES:
c12c(n(c(=O)n(c1=O)C)C)nc[n-]2.C[N+](CCO)(C)C
Canonical SMILES:
Cn1c(=O)c2[n-]cnc2n(c1=O)C.OCC[N+](C)(C)C
InChI:
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/h3H,1-2H3,(H,8,9,12);7H,4-5H2,1-3H3/q;+1/p-1
InChIKey:
RLANKEDHRWMNRO-UHFFFAOYSA-M

Cite this record

CBID:1153 http://www.chembase.cn/molecule-1153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-hydroxyethyl)trimethylazanium; 1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-ide
IUPAC Traditional name
1,3-dimethyl-2,6-dioxo-7H-purin-7-ide; choline
Brand Name
Choledyl
Theocolin
Synonyms
Choline theophylline
Oxtriphylline
CAS Number
4499-40-5
PubChem SID
160964616
46507376
PubChem CID
656652

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 7.8151274  H Acceptors
H Donor LogD (pH = 5.5) -0.7712048 
LogD (pH = 7.4) -0.89392424  Log P -0.7693217 
Molar Refractivity 45.5132 cm3 Polarizability 15.897876 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -0.99  LOG S -1.87 
Solubility (Water) 3.84e+00 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB01303 external link
Item Information
Drug Groups approved
Description Oxtriphylline is a cough medicine derived from xanthine and similar to theophylline, that acts as a bronchodilator to open up airways in the lung. It antagonizes adenosine receptors and promotes relaxation of airway smooth muscles. It is also thought to inhibit phosphodiesterases leading to higher levels of cAMP and increased bronchodilation.
Indication Used to treat the symptoms of asthma, bronchitis, and emphysema.
Pharmacology Oxtriphylline is a bronchodilator. Oxtriphylline works in several ways: it relaxes muscles in your lungs and chest to allow more air in, decreases the sensitivity of your lungs to allergens and other substances that cause inflammation, and increases the contractions of your diaphragm to draw more air into the lungs.
Toxicity Symptoms of toxicity include abdominal pain (continuing or severe), confusion or change in behavior, convulsions (seizures), dark or bloody vomit, diarrhea, dizziness or lightheadedness, fast and/or irregular heartbeat, nervousness or restlessness (continuing), and trembling (continuing).
Affected Organisms
Humans and other mammals
External Links
Wikipedia
Drugs.com

REFERENCES

REFERENCES

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