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P-3FAX-Neu5Ac

CAT: 1410-M28756-01Size: 1 EachDry Ice: NoHazardous: No
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Description
P-3FAX-Neu5Ac is a sialic acid analog and a sialyltransferase inhibitor.
CAS Number
117405-58-0
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
551.47
Molecular Formula
C22H30FNO14
Notes
Research use only, not for human use.
Receptor
Antibacterial| Antifungal

Chemical Information

P-3FAX-Neu5Ac
CAS Number117405-58-0
PubChem CID72698605
IUPAC Namemethyl 5-acetamido-2,4-diacetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
Molecular FormulaC22H30FNO14
Molecular Weight551.5
XLogP-0.8
Topological Polar Surface Area196
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count15
Rotatable Bond Count16
Heavy Atom Count38
Formal Charge0
Complexity954
SMILES
CC(=O)NC1C(C(C(OC1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)OC(=O)C)F)OC(=O)C
InChI
InChI=1S/C22H30FNO14/c1-9(25)24-16-18(17(35-12(4)28)15(34-11(3)27)8-33-10(2)26)38-22(21(31)32-7,37-14(6)30)20(23)19(16)36-13(5)29/h15-20H,8H2,1-7H3,(H,24,25)/t15-,16?,17-,18?,19?,20?,22?/m1/s1
InChIKey
COXHVKPJIOSDPS-RTEYEINBSA-N
Chemical Structure
2D Structure
2D structure of P-3FAX-Neu5Ac
CAS: 117405-58-0
CID: 72698605
Formula: C22H30FNO14
MW: 551.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight551.5
XLogP3-0.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count15
Rotatable Bond Count16
Exact Mass551.16503279
Monoisotopic Mass551.16503279
Topological Polar Surface Area196 Ų
Heavy Atom Count38
Formal Charge0
Complexity954
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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