Analyte Name

Propylthiouracil-d5 N-beta-D-Glucuronide Sodium Salt

Molecular Formula

C13 D5 H12 N2 Na O7 S

Molecular Weight

373.369

Accurate Mass

373.097

SMILES

[2H]C([2H])([2H])C([2H])([2H])CC1=CC(=O)NC(=S)N1[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O[Na]

InChI

InChI=1S/C13H18N2O7S.Na/c1-2-3-5-4-6(16)14-13(23)15(5)11-9(19)7(17)8(18)10(22-11)12(20)21;/h4,7-11,17-19H,2-3H2,1H3,(H,20,21)(H,14,16,23);/q;+1/p-1/t7-,8-,9+,10-,11+;/m0./s1/i1D3,2D2;

IUPAC

[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-oxo-6-(2,2,3,3,3-pentadeuteriopropyl)-2-sulfanylidenepyrimidin-1-yl]oxane-2-carbonyl]oxysodium

Unlabelled CAS Number

free acid: 33987-24-5

SIL Type

Deuterium

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat