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Lisofylline-D6

CAT: 1299-RM-L462001-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-L462001-02Size:25 mg
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CAS Number
1185995-26-9
Synonyms
1- (5-hydroxyhexyl) -3,7-bis (methyl-d3) -3,7-dihydro-1H-purine-2,6-dione
Molecular Formula
C13H14D6N4O3
Molecular Weight
286.36
Target Alternative Name
Lisofylline
Product Name Synonym
1- (5-hydroxyhexyl) -3,7-bis (methyl-d3) -3,7-dihydro-1H-purine-2,6-dione

Chemical Information

(+/-)-Lisofylline-d6
CAS Number1185995-26-9
PubChem CID46782068
IUPAC Name1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione
Molecular FormulaC13H20N4O3
Molecular Weight286.36
XLogP0.7
Topological Polar Surface Area78.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count20
Formal Charge0
Complexity390
SMILES
[2H]C([2H])([2H])N1C=NC2=C1C(=O)N(C(=O)N2C([2H])([2H])[2H])CCCCC(C)O
InChI
InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/i2D3,3D3
InChIKey
NSMXQKNUPPXBRG-XERRXZQWSA-N
Chemical Structure
2D Structure
2D structure of (+/-)-Lisofylline-d6
CAS: 1185995-26-9
CID: 46782068
Formula: C13H20N4O3
MW: 286.36
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight286.36
XLogP30.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass286.19120099
Monoisotopic Mass286.19120099
Topological Polar Surface Area78.7 Ų
Heavy Atom Count20
Formal Charge0
Complexity390
Isotope Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes