Doxofylline Impurity 4

CAT: 1299-RM-D190630-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-D190630-02Size:25 mg

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CAS Number

1429636-72-5

Synonyms

7- (2,2-dimethoxyethyl) -1,3-dimethyl-1H-purine-2,6 (3H,7H) -dione

Molecular Formula

C11H16N4O4

Molecular Weight

268.27

Target Alternative Name

Doxofylline

Product Name Synonym

7- (2,2-dimethoxyethyl) -1,3-dimethyl-1H-purine-2,6 (3H,7H) -dione

Chemical Information

7-(2,2-Dimethoxyethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione

CAS Number	1429636-72-5
PubChem CID	140979198
IUPAC Name	7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
Molecular Formula	C11H16N4O4
Molecular Weight	268.27
XLogP	-0.7
Topological Polar Surface Area	76.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	19
Formal Charge	0
Complexity	374

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(OC)OC

InChI

InChI=1S/C11H16N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7(18-3)19-4/h6-7H,5H2,1-4H3

InChIKey

WUIMHDSPSQXXIW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1429636-72-5

CID: 140979198

Formula: C11H16N4O4

MW: 268.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	268.27
XLogP3	-0.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	268.11715500
Monoisotopic Mass	268.11715500
Topological Polar Surface Area	76.9 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	374
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes