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14365-52-7 | Sulfamethoxazole β-D-Glucuronide
CAS No: 14365-52-7 Catalog No: AG006U90 MDL No:
Product Description
Catalog Number:
AG006U90
Chemical Name:
Sulfamethoxazole β-D-Glucuronide
CAS Number:
14365-52-7
Molecular Formula:
C16H19N3O9S
Molecular Weight:
429.4018
IUPAC Name:
(3S,4S,5S,6R)-6-[(4-aminophenyl)sulfonyl-(5-methyl-1,2-oxazol-3-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI:
InChI=1S/C16H19N3O9S/c1-7-6-10(18-28-7)19(29(25,26)9-4-2-8(17)3-5-9)15-13(22)11(20)12(21)14(27-15)16(23)24/h2-6,11-15,20-22H,17H2,1H3,(H,23,24)/t11-,12-,13-,14?,15+/m0/s1
InChI Key:
BLFOMTRQSZIMKK-RDPXLKGRSA-N
SMILES:
OC(=O)C1O[C@H]([C@H]([C@H]([C@@H]1O)O)O)N(S(=O)(=O)c1ccc(cc1)N)c1noc(c1)C
Properties
Complexity:
694
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
429.084g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
429.4g/mol
Monoisotopic Mass:
429.084g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
205A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.8
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