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1138247-37-6 | β-D-Glucopyranosiduronic acid, 3-bromo-2-(bromomethyl)-2-(hydroxymethyl)propyl
CAS No: 1138247-37-6 Catalog No: AG0009T7 MDL No:
Product Description
Catalog Number:
AG0009T7
Chemical Name:
β-D-Glucopyranosiduronic acid, 3-bromo-2-(bromomethyl)-2-(hydroxymethyl)propyl
CAS Number:
1138247-37-6
Molecular Formula:
C11H18Br2O8
Molecular Weight:
438.0638
IUPAC Name:
(3R,4R,5R,6S)-6-[2,2-bis(bromomethyl)-3-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI:
InChI=1S/C11H18Br2O8/c12-1-11(2-13,3-14)4-20-10-7(17)5(15)6(16)8(21-10)9(18)19/h5-8,10,14-17H,1-4H2,(H,18,19)/t5-,6-,7-,8?,10+/m1/s1
InChI Key:
JQFPAHSMEUXVKF-GBKANQOBSA-N
SMILES:
OCC(CO[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)(CBr)CBr
Properties
Complexity:
351
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
437.935g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
438.065g/mol
Monoisotopic Mass:
435.937g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9
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