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7-Ethyl theophylline

CAT: 0926-FE23071-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-FE23071-01Size:50 mg
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CAS Number
23043-88-1
Synonyms
7-Ethyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione;7-Ethyl-1,3-dimethylxanthine;7-Ethyltheophylline
MDL Number
MFCD01950944
Smiles
CCN1C=NC2=C1C (=O) N (C (=O) N2C) C
Molecular Formula
C9H12N4O2
Molecular Weight
208.22 g/mol
Controlled
Yes

Chemical Information

7-Ethyltheophylline
CAS Number23043-88-1
PubChem CID89976
IUPAC Name7-ethyl-1,3-dimethylpurine-2,6-dione
Molecular FormulaC9H12N4O2
Molecular Weight208.22
XLogP-0.2
Topological Polar Surface Area58.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count15
Formal Charge0
Complexity306
SMILES
CCN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C9H12N4O2/c1-4-13-5-10-7-6(13)8(14)12(3)9(15)11(7)2/h5H,4H2,1-3H3
InChIKey
RPOQNHMXOPWCEK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-Ethyltheophylline
CAS: 23043-88-1
CID: 89976
Formula: C9H12N4O2
MW: 208.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight208.22
XLogP3-0.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass208.09602564
Monoisotopic Mass208.09602564
Topological Polar Surface Area58.4 Ų
Heavy Atom Count15
Formal Charge0
Complexity306
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

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Alternative Products

CatalogName
sc-2106127-Ethyl Theophylline
T34839-01Theophylline, 7-ethyl-6-thio-
TRC-T343870-50MGTheophylline-7-acetaldehyde
CS-O-611187-hydroxymethyl Theophylline
RM-T081533-01Theophylline Impurity 7
sc-2028367- (β-Hydroxyethyl) -theophylline
CS-T-564157- (-ß-Hydroxypropyl) theophylline
T34837-01Theophylline, 7- (2- (diethylamino) ethyl) -6-thio-, methiodide
GTR19222748-01Theophylline, 7- (2- (diethylamino) ethyl) -6-thio-, hydrochloride
MBS5784328Theophylline, 7-(2-(diethylamino)ethyl)-6-thio-, methiodide

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