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603-00-9 molecular structure
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7-(2-hydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

ChemBase ID: 104867
Molecular Formular: C10H14N4O3
Molecular Mass: 238.24316
Monoisotopic Mass: 238.10659033
SMILES and InChIs

SMILES:
CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
Canonical SMILES:
CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O
InChI:
InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3
InChIKey:
KYHQZNGJUGFTGR-UHFFFAOYSA-N

Cite this record

CBID:104867 http://www.chembase.cn/molecule-104867.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(2-hydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
IUPAC Traditional name
proxyphylline
Synonyms
3,7-Dihydro-7-(2-hydroxypropyl)-1,3-dimethyl-1H-purine-2,6-dione
7-(2-Hydroxypropyl)theophylline
(+/-)-Proxyphyllin
1,3-Dimethyl-7-(2-hydroxypropyl)xanthine
Brontyl
Hydroxypropyltheophylline
Monophylline
NSC 163343
Oxypropyltheophylline
Proxiphylline
Spantin
Spasmolysin
Thean
Theoden
7-(β-Hydroxypropyl)theophylline
1,3-Dimethyl-7-(2-hydroxypropyl)-2,6-dioxopurine]
Proxyphyline
7-(β-HYDROXYPROPYL)-THEOPHYLLINE
Proxyphylline
CAS Number
603-00-9
EC Number
210-028-7
PubChem SID
162091806
PubChem CID
4977
ATC CODE
R03DA03
CHEMBL
37390
Wikipedia Title
Proxyphylline

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.169722  H Acceptors
H Donor LogD (pH = 5.5) -0.81917274 
LogD (pH = 7.4) -0.81917256  Log P -0.81917256 
Molar Refractivity 60.5423 cm3 Polarizability 22.192265 Å3
Polar Surface Area 78.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Apperance
White Solid expand Show data source
Melting Point
129-132°C expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C) expand Show data source
RTECS
XH5907500 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
Risk Statements
R:22 expand Show data source
Safety Statements
S:36/37/39 expand Show data source
Certificate of Analysis
Download expand Show data source
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - H952640 external link
A metabolite of Theophylline in human plasma.

REFERENCES

REFERENCES

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  • • Young, R., et al.: J. Med. Chem., 28, 201 (1993)
  • • Abraham, M., et al.: J. Pharm. Sci., 83, 1085 (1993)
  • • Caron, G., et al.: J. Med. Chem., 48, 3269 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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