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180088-52-2 | 2H-1-Benzopyran-2-one, 7-[[2-deoxy-2-(sulfoamino)-α-D-glucopyranosyl]oxy]-4-methyl-
CAS No: 180088-52-2 Catalog No: AG0021OA MDL No:MFCD02683374
Product Description
Catalog Number:
AG0021OA
Chemical Name:
2H-1-Benzopyran-2-one, 7-[[2-deoxy-2-(sulfoamino)-α-D-glucopyranosyl]oxy]-4-methyl-
CAS Number:
180088-52-2
Molecular Formula:
C16H19NO10S
Molecular Weight:
417.3878
MDL Number:
MFCD02683374
IUPAC Name:
[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]sulfamic acid
InChI:
InChI=1S/C16H19NO10S/c1-7-4-12(19)26-10-5-8(2-3-9(7)10)25-16-13(17-28(22,23)24)15(21)14(20)11(6-18)27-16/h2-5,11,13-18,20-21H,6H2,1H3,(H,22,23,24)/t11-,13-,14-,15-,16+/m1/s1
InChI Key:
WTEDCRZHOZSQII-BTAUDXDXSA-N
SMILES:
OC[C@H]1O[C@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1O)O)NS(=O)(=O)O
Properties
Complexity:
719
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
417.073g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
417.385g/mol
Monoisotopic Mass:
417.073g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
180A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.5
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