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(+/-) -Lisofylline-d6

CAT: 0926-KXB99526-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-KXB99526-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1185995-26-9
Smiles
CC (CCCCN1C (=O) C2=C (N=CN2C) N (C1=O) C) O
Molecular Formula
C13H20N4O3
Molecular Weight
286.36 g/mol
Controlled
No

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...
View on PubChemRaw 3D data
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

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