Doxofylline-D4

CAT: 1299-RM-D190652-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-D190652-01Size:10 mg

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CAS Number

1346599-13-0

Synonyms

7- ((1,3-dioxolan-2-yl-4,4,5,5-d4) methyl) -1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

Molecular Formula

C11H10D4N4O4

Molecular Weight

270.28

Target Alternative Name

Doxofylline

Product Name Synonym

Doxofylline-d4

Chemical Information

Doxofylline-d4

CAS Number	1346599-13-0
PubChem CID	131668158
IUPAC Name	1,3-dimethyl-7-[(4,4,5,5-tetradeuterio-1,3-dioxolan-2-yl)methyl]purine-2,6-dione
Molecular Formula	C11H14N4O4
Molecular Weight	270.28
XLogP	-0.9
Topological Polar Surface Area	76.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	19
Formal Charge	0
Complexity	398

SMILES

[2H]C1(C(OC(O1)CN2C=NC3=C2C(=O)N(C(=O)N3C)C)([2H])[2H])[2H]

InChI

InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3/i3D2,4D2

InChIKey

HWXIGFIVGWUZAO-KHORGVISSA-N

Chemical Structure

2D Structure

CAS: 1346599-13-0

CID: 131668158

Formula: C11H14N4O4

MW: 270.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	270.28
XLogP3	-0.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	270.12661192
Monoisotopic Mass	270.12661192
Topological Polar Surface Area	76.9 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	398
Isotope Atom Count	4
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

Catalog	Name
HY-B0004S1-01	Doxofylline-d4
B1734-5.1	Doxofylline