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2,5-Deoxyfructosazine (hydrochloride)

CAT: 0013-GTR19190753-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19190753-01Size:1 mg
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Description
2,5-Deoxyfructosazine is a flavor-imparting pyrazine found in cured tobacco, formed from sugars and ammonia or glucosamine degradation. This small molecule exhibits research utility due to its biological activities, including DNA strand breakage and inhibition of IL-2 production in stimulated Jurkat cells (IC50 ~1.25 mM) in vitro.
CAS Number
17460-13-8
Field of Research
Cell Biology, Molecular Biology
Smiles
OC[C@@H] (O) [C@@H] (O) Cc1cnc (cn1) [C@@H] (O) [C@H] (O) [C@H] (O) CO
Molecular Formula
C12H20N2O7
Molecular Weight
304.3
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Deoxyfructosazine

structure given in first source

CAS Number17460-13-8
PubChem CID73452
IUPAC Name(1R,2S,3R)-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
Molecular FormulaC12H20N2O7
Molecular Weight304.30
XLogP-4.6
Topological Polar Surface Area167
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count21
Formal Charge0
Complexity297
SMILES
C1=C(N=CC(=N1)[C@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H]([C@@H](CO)O)O
InChI
InChI=1S/C12H20N2O7/c15-4-9(18)8(17)1-6-2-14-7(3-13-6)11(20)12(21)10(19)5-16/h2-3,8-12,15-21H,1,4-5H2/t8-,9+,10+,11+,12+/m0/s1
InChIKey
FBDICDJCXVZLIP-VSSNEEPJSA-N
Chemical Structure
2D Structure
2D structure of Deoxyfructosazine
CAS: 17460-13-8
CID: 73452
Formula: C12H20N2O7
MW: 304.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight304.30
XLogP3-4.6
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass304.12705098
Monoisotopic Mass304.12705098
Topological Polar Surface Area167 Ų
Heavy Atom Count21
Formal Charge0
Complexity297
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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