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265979-52-0 | α-Neuraminic acid, N-acetyl-2-O-(5-bromo-4-chloro-1H-indol-2-yl)-
CAS No: 265979-52-0 Catalog No: AG002TSO MDL No:
Product Description
Catalog Number:
AG002TSO
Chemical Name:
α-Neuraminic acid, N-acetyl-2-O-(5-bromo-4-chloro-1H-indol-2-yl)-
CAS Number:
265979-52-0
Molecular Formula:
C19H22BrClN2O9
Molecular Weight:
537.7430
IUPAC Name:
(2R,4S,5R,6R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-2-yl)oxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
InChI:
InChI=1S/C19H22BrClN2O9/c1-7(25)22-15-11(26)5-19(18(29)30,32-17(15)16(28)12(27)6-24)31-13-4-8-10(23-13)3-2-9(20)14(8)21/h2-4,11-12,15-17,23-24,26-28H,5-6H2,1H3,(H,22,25)(H,29,30)/t11-,12+,15+,16+,17+,19-/m0/s1
InChI Key:
NZTUWYUPFXKJML-SUMSHCCWSA-N
SMILES:
OC[C@H]([C@H]([C@@H]1O[C@@](C[C@@H]([C@H]1NC(=O)C)O)(Oc1cc2c([nH]1)ccc(c2Cl)Br)C(=O)O)O)O
Properties
Complexity:
706
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
536.02g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
537.744g/mol
Monoisotopic Mass:
536.02g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
182A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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