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129950-58-9 | D-glycero-D-galacto-2-Nonulosonic acid, 5-(acetylamino)-3,5-dideoxy-3-(fluoro-18F)-, (3ξ)- (9CI)
CAS No: 129950-58-9 Catalog No: AG000TU7 MDL No:
Product Description
Catalog Number:
AG000TU7
Chemical Name:
D-glycero-D-galacto-2-Nonulosonic acid, 5-(acetylamino)-3,5-dideoxy-3-(fluoro-18F)-, (3ξ)- (9CI)
CAS Number:
129950-58-9
Molecular Formula:
C11H18FNO9
Molecular Weight:
327.2603
IUPAC Name:
5-acetamido-3-fluoro-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
InChI:
InChI=1S/C11H18FNO9/c1-3(15)13-6(10(20)7(17)4(16)2-14)8(18)5(12)9(19)11(21)22/h4-8,10,14,16-18,20H,2H2,1H3,(H,13,15)(H,21,22)
InChI Key:
NPUIAVLGTMSGBB-UHFFFAOYSA-N
SMILES:
OCC(C(C(C(C(C(C(=O)C(=O)O)F)O)NC(=O)C)O)O)O
Properties
Complexity:
418
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
327.097g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
327.261g/mol
Monoisotopic Mass:
327.097g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
185A^2
Undefined Atom Stereocenter Count:
6
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.7
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