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TfaNH(-2d)b-L-Man3Ac4Ac6Ac

PubChem CID
168363245
Structure
TfaNH(-2d)b-L-Man3Ac4Ac6Ac_small.png
TfaNH(-2d)b-L-Man3Ac4Ac6Ac_3D_Structure.png
Molecular Formula
Molecular Weight
401.29 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2023-07-12
  • Modify:
    2024-12-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
TfaNH(-2d)b-L-Man3Ac4Ac6Ac.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
TfaNH(-2d)b-L-Man3Ac4Ac6Ac
LINUCS
[][b-L-Manp3Ac4Ac6Ac]{[(2+1)][NHTfa]{}}
IUPAC
2-deoxy-2-(trifluoroacetamido)-3,4,6-tri-O-acetyl-beta-L-manno-hexopyranose

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

[(2S,3R,4S,5R,6S)-3,4-diacetyloxy-6-hydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C14H18F3NO9/c1-5(19)24-4-8-10(25-6(2)20)11(26-7(3)21)9(12(22)27-8)18-13(23)14(15,16)17/h8-12,22H,4H2,1-3H3,(H,18,23)/t8-,9+,10-,11-,12-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

NNBSYZWMCHTYJQ-OSUNSFLBSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

CC(=O)OC[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)NC(=O)C(F)(F)F)OC(=O)C)OC(=O)C
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

3.2 Molecular Formula

C14H18F3NO9
Computed by PubChem 2.2 (PubChem release 2021.10.14)

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
401.29 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-0.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
401.09336564 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
401.09336564 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
138Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
27
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
595
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
5
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

6 Classification

6.1 PFAS and Fluorinated Organic Compounds in PubChem

7 Information Sources

CONTENTS