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Sulfamethoxazole Beta-D-Glucuronide

CAT: 0572-TRC-S699135-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S699135-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
14365-52-7
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
Cc1onc(c1)N([C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)S(=O)(=O)c3ccc(N)cc3
Molecular Formula
C16 H19 N3 O9 S
Molecular Weight
429.4
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
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6R)-6-[(4-aminophenyl)sulfonyl-(5-methyl-1,2-oxazol-3-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Sulfamethoxazole N1-Glucuronide

3,4,5-Trihydroxy-6-[N-(5-methyl-1,2-oxazol-3-yl)4-aminobenzenesulfonamido]oxane-2-carboxylic acid is a N-glycosyl compound.

CAS Number14365-52-7
PubChem CID75213081
IUPAC Name6-[(4-aminophenyl)sulfonyl-(5-methyl-1,2-oxazol-3-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC16H19N3O9S
Molecular Weight429.4
XLogP-0.8
Topological Polar Surface Area205
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity694
SMILES
CC1=CC(=NO1)N(C2C(C(C(C(O2)C(=O)O)O)O)O)S(=O)(=O)C3=CC=C(C=C3)N
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)
InChIKey
BLFOMTRQSZIMKK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sulfamethoxazole N1-Glucuronide
CAS: 14365-52-7
CID: 75213081
Formula: C16H19N3O9S
MW: 429.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight429.4
XLogP3-0.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass429.08420037
Monoisotopic Mass429.08420037
Topological Polar Surface Area205 Ų
Heavy Atom Count29
Formal Charge0
Complexity694
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
021177Sulfamethoxazole β-D-Glucuronide
MS09648-01Sulfamethoxazole b-D-glucuronide
021178Sulfamethoxazole-d4 β-D-Glucuronide
466605-01Sulfamethoxazole 2,3,4-Tri-O-acetyl-β-D-glucuronide Methyl Ester
AR-S10965-01Sulfamethoxazole N4-alfa-D-Glucoside
466606-01Sulfamethoxazole N4-glucoside (alpha/beta mixture)
RG-S061200-01Sulfanilamide; Sulfamethoxazole EP Impurity E; Sulfadiazine EP Impurity D; Sulfadimidine EP Impurity D; Sulfadimethoxine EP Impurity E
RG-A131402-01Mesalazine EP Impurity O; Sulfamethoxazole EP Impurity D; Sulfadiazine EP Impurity B; Sulfadimethoxine EP Impurity D; Sulfadimidine EP Impurity F
MBS6093016-01D-(-)-Norgestrel beta-D-Glucuronide
CS-T-57546Meprobamate-beta-D-Glucuronide

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