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Dapsone N-Beta-D-Glucuronide Sodium Salt

CAT: 0572-TRC-D193265-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D193265-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
54749-81-4
Synonyms
[[4-[(4-Aminophenyl)sulfonyl]phenyl]amino]-1-deoxy-β-D-glucopyranuronic Acid Monosodium Salt; 1-Deoxy-1-p-sulfanilylanilino-β-D-glucopyranuronic Acid Monosodium Salt;
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
O=S(C1=CC=C(N[C@@H]2O[C@H](C(O[Na])=O)[C@@H](O)[C@H](O)[C@H]2O)C=C1)(C3=CC=C(N)C=C3)=O
Molecular Formula
C18H19N2NaO8S
Molecular Weight
446.41
InChI
InChI=1S/C18H20N2O8S.Na/c19-9-1-5-11(6-2-9)29(26,27)12-7-3-10(4-8-12)20-17-15(23)13(21)14(22)16(28-17)18(24)25;/h1-8,13-17,20-23H,19H2,(H,24,25);/q;+1/p-1/t13-,14-,15+,16-,17+;/m0./s1
Additionnal Information
IUPAC name: sodium (2S,3S,4S,5R,6R)-6-((4-((4-aminophenyl)sulfonyl)phenyl)amino)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Dapsone N-beta-D-Glucuronide Sodium Salt
CAS Number54749-81-4
PubChem CID168437018
IUPAC Namesodium (2S,3S,4S,5R,6R)-6-[4-(4-aminophenyl)sulfonylanilino]-3,4,5-trihydroxyoxane-2-carboxylate
Molecular FormulaC18H19N2NaO8S
Molecular Weight446.4
Topological Polar Surface Area191
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity674
SMILES
C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O.[Na+]
InChI
InChI=1S/C18H20N2O8S.Na/c19-9-1-5-11(6-2-9)29(26,27)12-7-3-10(4-8-12)20-17-15(23)13(21)14(22)16(28-17)18(24)25;/h1-8,13-17,20-23H,19H2,(H,24,25);/q;+1/p-1/t13-,14-,15+,16-,17+;/m0./s1
InChIKey
VWMSHVANJJMJPO-LXLGGMPYSA-M
Chemical Structure
2D Structure
2D structure of Dapsone N-beta-D-Glucuronide Sodium Salt
CAS: 54749-81-4
CID: 168437018
Formula: C18H19N2NaO8S
MW: 446.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass446.07598102
Monoisotopic Mass446.07598102
Topological Polar Surface Area191 Ų
Heavy Atom Count30
Formal Charge0
Complexity674
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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