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2,5-Deoxyfructosazine-13C4

CAT: 0572-TRC-D235812-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D235812-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1246815-27-9
Synonyms
(1R,2S,3R)-1-[5-[(2S,3R)-2,3,4-Trihydroxybutyl]-2-pyrazinyl]-1,2,3,4-butanetetrol-13C4; 2-(D-arabino-Tetrahydroxybutyl)-5-(D-erythro-2,3,4-trihydroxybutyl)pyrazine-13C4; NSC 270912-13C4;
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
OC[C@@H](O)[C@@H](O)C[13c]1[13cH]n[13c]([13cH]n1)[C@@H](O)[C@H](O)[C@H](O)CO
Molecular Formula
C813C4H20N2O7
Molecular Weight
308.27
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2,5-Deoxyfructosazine-13C4
CAS Number1246815-27-9
PubChem CID71315474
IUPAC Name(1R,2S,3R)-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl](2,3,5,6-13C4)pyrazin-2-yl]butane-1,2,3,4-tetrol
Molecular FormulaC12H20N2O7
Molecular Weight308.27
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
[13CH]1=[13C](N=[13CH][13C](=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/i2+1,3+1,6+1,7+1
InChIKey
FBDICDJCXVZLIP-ORHSJBJQSA-N
Chemical Structure
2D Structure
2D structure of 2,5-Deoxyfructosazine-13C4
CAS: 1246815-27-9
CID: 71315474
Formula: C12H20N2O7
MW: 308.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight308.27
XLogP3-4.6
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass308.14047032
Monoisotopic Mass308.14047032
Topological Polar Surface Area167 Ų
Heavy Atom Count21
Formal Charge0
Complexity297
Isotope Atom Count4
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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