Doxofylline Impurity 5

CAT: 1299-RM-D190631-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-D190631-02Size:25 mg

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CAS Number

2095554-12-2

Synonyms

1- ((1,3-dioxolan-2-yl) methyl) -4- (1,3-dimethylureido) -1H-imidazole-5-carboxylic acid

Molecular Formula

C11H16N4O5

Molecular Weight

284.27

Target Alternative Name

Doxofylline

Product Name Synonym

1- ((1,3-dioxolan-2-yl) methyl) -4- (1,3-dimethylureido) -1H-imidazole-5-carboxylic acid

Chemical Information

1-((1,3-Dioxolan-2-yl)methyl)-4-(1,3-dimethylureido)-1H-imidazole-5-carboxylic Acid

CAS Number	2095554-12-2
PubChem CID	169439128
IUPAC Name	3-(1,3-dioxolan-2-ylmethyl)-5-[methyl(methylcarbamoyl)amino]imidazole-4-carboxylic acid
Molecular Formula	C11H16N4O5
Molecular Weight	284.27
XLogP	-1
Topological Polar Surface Area	106
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	20
Formal Charge	0
Complexity	374

SMILES

CNC(=O)N(C)C1=C(N(C=N1)CC2OCCO2)C(=O)O

InChI

InChI=1S/C11H16N4O5/c1-12-11(18)14(2)9-8(10(16)17)15(6-13-9)5-7-19-3-4-20-7/h6-7H,3-5H2,1-2H3,(H,12,18)(H,16,17)

InChIKey

KWPXOXGXVAHIAT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2095554-12-2

CID: 169439128

Formula: C11H16N4O5

MW: 284.27

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	284.27
XLogP3	-1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	284.11206962
Monoisotopic Mass	284.11206962
Topological Polar Surface Area	106 Å²
Heavy Atom Count	20
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