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479-18-5 molecular structure
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7-(2,3-dihydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

ChemBase ID: 533
Molecular Formular: C10H14N4O4
Molecular Mass: 254.24256
Monoisotopic Mass: 254.10150495
SMILES and InChIs

SMILES:
OC(Cn1c2c(n(c(=O)n(c2=O)C)C)nc1)CO
Canonical SMILES:
OCC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O
InChI:
InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
InChIKey:
KSCFJBIXMNOVSH-UHFFFAOYSA-N

Cite this record

CBID:533 http://www.chembase.cn/molecule-533.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(2,3-dihydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
IUPAC Traditional name
dyphylline
Brand Name
Afi-Phyllin
Aristophyllin
Asthmolysin
Astrophyllin
Circain
Cor-Theophylline
Coronal
Coronarin
Corphyllin
Droxine
Dyflex
Glyfyllin
Glyphyllin
Glyphylline
Hidroxiteofillina
Hiphyllin
Hyphylline
Iphyllin
Liactemin
Neo-Vasophylline
Neophyl
Neophyllin
Neophylline
Neostenovasan
Neotilina
Neufil
Neutrafil
Neutrafillina
Neutraphyllin
Neutraphylline
Neutroxantina
Propyphyllin
Protheophylline
Purifilin
Silbephyllin
Silbephylline
Solufilin
Solufyllin
Soluphyllin
Synthophylline
Tefilan
Teofen
Theal
Thefylan
Synonyms
Diprophylline
Dipropylline
Diprophyllin
Diprofilline
Diprofillin
Dihydroxypropyl Theopylin
Dihydroxypropyl Theophylline
DT
Dyphylline
Dyphylline
7-(2,3-dihydroxypropyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
7-(2,3-Dihydroxypropyl)theophylline
7-DIHYDROXYPROPYLTHEOPHYLLINE
7-[2,3-Dihydroxypropyl]-theophylline
Neothylline
Lufyllin
Dyphylline(Dilor)
喘定
7-(2,3-二羟丙基)茶碱
CAS Number
479-18-5
EC Number
207-526-1
MDL Number
MFCD00005759
Beilstein Number
284563
PubChem SID
24893280
160963996
24863612
46504443
PubChem CID
3182

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 13.90913  H Acceptors
H Donor LogD (pH = 5.5) -1.8660827 
LogD (pH = 7.4) -1.8660827  Log P -1.8660825 
Molar Refractivity 62.086 cm3 Polarizability 22.887098 Å3
Polar Surface Area 98.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -0.98  LOG S -1.25 
Solubility (Water) 1.43e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
0.33 g/ml expand Show data source
Melting Point
161-162 °C(lit.) expand Show data source
161-164 °C expand Show data source
Hydrophobicity(logP)
-1.9 expand Show data source
Storage Condition
-20°C expand Show data source
Room Temperature (15-30°C) expand Show data source
RTECS
XH5100000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Target
PDE expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
99% expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Ignition Residue
≤0.1% expand Show data source
Empirical Formula (Hill Notation)
C10H14N4O4 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Selleck Chemicals Selleck Chemicals Sigma Aldrich Sigma Aldrich
DrugBank - DB00651 external link
Item Information
Drug Groups approved
Description A theophylline derivative with broncho- and vasodilator properties. It is used in the treatment of asthma, cardiac dyspnea, and bronchitis. [PubChem]
Indication For relief of acute bronchial asthma and for reversible bronchospasm associated with chronic bronchitis and emphysema.
Pharmacology Dyphylline, a xanthine derivative, is a bronchodilator used for relief of acute bronchial asthma and for reversible bronchospasm associated with chronic bronchitis and emphysema. Dyphylline is a xanthine derivative with pharmacologic actions similar to theophylline and other members of this class of drugs. Its primary action is that of bronchodilation, but it also exhibits peripheral vasodilatory and other smooth muscle relaxant activity to a lesser degree.
Toxicity LD50=1954 mg/kg (orally in mice)
Affected Organisms
Humans and other mammals
Biotransformation Hepatic
Half Life 2 hours (range 1.8 - 2.1 hours)
Protein Binding 84%
Elimination Dyphylline exerts its bronchodilatory effects directly and, unlike the-ophylline, is excreted unchanged by the kidneys without being metabolized by the liver. Approximately 88% of a single oral dose can be recovered from the urine unchanged.
External Links
RxList
Drugs.com
Selleck Chemicals - S1504 external link
Research Area: Respiratory Diseases
Biological Activity:
Dyphylline(Dilor, Lufyllin, diprophylline) is a xanthine derivative with bronchodilator and vasodilator effects. It is used in the treatment of respiratory disorders like asthma, cardiac dyspnea, and bronchitis. It acts as an adenosine receptor antagonist and phosphodiesterase inhibitor. [1]
Sigma Aldrich - D0633 external link
包装
1 kg in poly bottle
500 g in poly bottle
Sigma Aldrich - D119407 external link
Packaging
500 g in poly bottle

REFERENCES

REFERENCES

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  • • http://en.wikipedia.org/wiki/Dyphylline
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PATENTS

PATENTS

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INTERNET

INTERNET

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