Doxofylline Impurity 9

CAT: 1596-AR-D07692-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-D07692-01Size:10 Units

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CAS Number

43135-57-5

Synonyms

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

Molecular Formula

C13H20N4O4

Molecular Weight

296.33

API Name

Doxofylline

Chemical Information

7-(2',2'-Diethoxyethyl)theophylline

CAS Number	43135-57-5
PubChem CID	939414
IUPAC Name	7-(2,2-diethoxyethyl)-1,3-dimethylpurine-2,6-dione
Molecular Formula	C13H20N4O4
Molecular Weight	296.32
XLogP	0.1
Topological Polar Surface Area	76.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	21
Formal Charge	0
Complexity	400

SMILES

CCOC(CN1C=NC2=C1C(=O)N(C(=O)N2C)C)OCC

InChI

InChI=1S/C13H20N4O4/c1-5-20-9(21-6-2)7-17-8-14-11-10(17)12(18)16(4)13(19)15(11)3/h8-9H,5-7H2,1-4H3

InChIKey

HSXVBAOJYPSPGI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 43135-57-5

CID: 939414

Formula: C13H20N4O4

MW: 296.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	296.32
XLogP3	0.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	296.14845513
Monoisotopic Mass	296.14845513
Topological Polar Surface Area	76.9 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	400
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