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2-Trifluoromethyl adenosine

CAT: 0931-TNU0327-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TNU0327-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4627-40-1
Target
Nucleoside Antimetabolite/Analog, Others
Related Pathways
DNA Damage/DNA Repair, Cell Cycle/Checkpoint, Others
Bioactivity
Nucleoside Derivatives –8-substituted purine nucleosides ; ara-nucleosides.
Smiles
O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=C(C(F)(F)F)N3)O[C@H](CO)[C@H]1O
Molecular Formula
C11H12F3N5O4
Molecular Weight
335.24
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-(Trifluoromethyl)adenosine
CAS Number4627-40-1
PubChem CID14430355
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-(trifluoromethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Molecular FormulaC11H12F3N5O4
Molecular Weight335.24
XLogP-0.1
Topological Polar Surface Area140
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity444
SMILES
C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C(F)(F)F)N
InChI
InChI=1S/C11H12F3N5O4/c12-11(13,14)10-17-7(15)4-8(18-10)19(2-16-4)9-6(22)5(21)3(1-20)23-9/h2-3,5-6,9,20-22H,1H2,(H2,15,17,18)/t3-,5-,6-,9-/m1/s1
InChIKey
XZAXKLMYAMKNFC-UUOKFMHZSA-N
Chemical Structure
2D Structure
2D structure of 2-(Trifluoromethyl)adenosine
CAS: 4627-40-1
CID: 14430355
Formula: C11H12F3N5O4
MW: 335.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight335.24
XLogP3-0.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count2
Exact Mass335.08413837
Monoisotopic Mass335.08413837
Topological Polar Surface Area140 Ų
Heavy Atom Count23
Formal Charge0
Complexity444
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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