Doxofylline Impurity 9

CAT: 1299-RM-D190635-04Size: 100 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-D190635-04Size:100 mg

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CAS Number

1429636-73-6

Synonyms

7- (2,2-dihydroxyethyl) -1,3-dimethyl-1H-purine-2,6 (3H,7H) -dione/2- (1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7 (6H) -yl) acetaldehyde

Molecular Formula

C9H12N4O4/C9H10N4O3

Molecular Weight

240.22/222.20

Target Alternative Name

Doxofylline

Product Name Synonym

7- (2,2-dihydroxyethyl) -1,3-dimethyl-1H-purine-2,6 (3H,7H) -dione/2- (1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7 (6H) -yl) acetaldehyde

Chemical Information

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

CAS Number	1429636-73-6
PubChem CID	71030642
IUPAC Name	7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione
Molecular Formula	C9H12N4O4
Molecular Weight	240.22
XLogP	-1.7
Topological Polar Surface Area	98.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	17
Formal Charge	0
Complexity	348

SMILES

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

InChI

InChI=1S/C9H12N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4-5,14-15H,3H2,1-2H3

InChIKey

GKECLIBGXKGDAD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1429636-73-6

CID: 71030642

Formula: C9H12N4O4

MW: 240.22

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	240.22
XLogP3	-1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	240.08585488
Monoisotopic Mass	240.08585488
Topological Polar Surface Area	98.9 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	348
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