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Doxofylline

CAT: 0926-FD65012-03Size: 50 gDry Ice: NoHazardous: No
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CAT#:0926-FD65012-03Size:50 g
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CAS Number
69975-86-6
MDL Number
MFCD00865218
Smiles
CN1C2=C (C (=O) N (C1=O) C) N (C=N2) CC3OCCO3
Molecular Formula
C11H14N4O4
Molecular Weight
266.25 g/mol
Controlled
No

Chemical Information

Doxofylline

Doxofylline is an oxopurine that is a derivative of xanthine, methylated at N-1 and N-3 and carrying a 1,3-dioxolan-2-ylmethyl group at N-7, used in the treatment of asthma. It has a role as a bronchodilator agent, an anti-asthmatic drug and an antitussive. It is functionally related to a 7H-xanthine.

CAS Number69975-86-6
PubChem CID50942
IUPAC Name7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
Molecular FormulaC11H14N4O4
Molecular Weight266.25
XLogP-0.9
Topological Polar Surface Area76.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count19
Formal Charge0
Complexity398
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3
InChI
InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3
InChIKey
HWXIGFIVGWUZAO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Doxofylline
CAS: 69975-86-6
CID: 50942
Formula: C11H14N4O4
MW: 266.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight266.25
XLogP3-0.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass266.10150494
Monoisotopic Mass266.10150494
Topological Polar Surface Area76.9 Ų
Heavy Atom Count19
Formal Charge0
Complexity398
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
B1734-5.1Doxofylline
HY-B0004S1-01Doxofylline-d4
HY-B0004R-01Doxofylline (Standard)
CS-O-16914Doxofylline-d6

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