Ticagrelor Sulfoxide (Mixture of Diastereomers)

Analyte Name

Ticagrelor Sulfoxide

CAS Number

1644461-85-7

Molecular Formula

C23 H28 F2 N6 O5 S

Molecular Weight

538.57

Accurate Mass

538.181

SMILES

CCCS(=O)c1nc(N[C@@H]2C[C@H]2c3ccc(F)c(F)c3)c4nnn([C@@H]5C[C@H](OCCO)[C@@H](O)[C@H]5O)c4n1

InChI

InChI=1S/C23H28F2N6O5S/c1-2-7-37(35)23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(36-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+,37?/m0/s1

IUPAC

(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfinyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat

API Family

Ticagrelor