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TFA-ap-dU

CAT: 0926-NT57551-03Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0926-NT57551-03Size:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
115899-40-6
MDL Number
MFCD28134648
Smiles
C1[C@@H] ([C@H] (O[C@H]1N2C=C (C (=O) NC2=O) C#CCNC (=O) C (F) (F) F) CO) O
Molecular Formula
C14H14F3N3O6
Molecular Weight
377.27 g/mol
Controlled
No

Chemical Information

TFA-ap-dU
CAS Number115899-40-6
PubChem CID10894132
IUPAC Name2,2,2-trifluoro-N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
Molecular FormulaC14H14F3N3O6
Molecular Weight377.27
XLogP-0.9
Topological Polar Surface Area128
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity708
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#CCNC(=O)C(F)(F)F)CO)O
InChI
InChI=1S/C14H14F3N3O6/c15-14(16,17)12(24)18-3-1-2-7-5-20(13(25)19-11(7)23)10-4-8(22)9(6-21)26-10/h5,8-10,21-22H,3-4,6H2,(H,18,24)(H,19,23,25)/t8-,9+,10+/m0/s1
InChIKey
HCKMZBZCHQQZRJ-IVZWLZJFSA-N
Chemical Structure
2D Structure
2D structure of TFA-ap-dU
CAS: 115899-40-6
CID: 10894132
Formula: C14H14F3N3O6
MW: 377.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight377.27
XLogP3-0.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass377.08346966
Monoisotopic Mass377.08346966
Topological Polar Surface Area128 Ų
Heavy Atom Count26
Formal Charge0
Complexity708
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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