Analyte Name

(1S,2S,3R,5S)-3-((3-((1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl)-5-(propylthio)-3H-1,2,3-triazolo(4,5-d)pyrimidin-7-yl)amino)-5-(2-hydroxyethoxy)-1,2-cyclopentanediol-d7

Molecular Formula

C23 D7 H21 F2 N6 O4 S

Molecular Weight

529.611

Accurate Mass

529.23

SMILES

[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])Sc1nc(N[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)c3nnn([C@@H]4C[C@H]4c5ccc(F)c(F)c5)c3n1

InChI

InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-10-17(35-6-5-32)20(34)19(15)33)18-22(28-23)31(30-29-18)16-9-12(16)11-3-4-13(24)14(25)8-11/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+/m0/s1/i1D3,2D2,7D2

IUPAC

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

Unlabelled CAS Number

1788033-05-5

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat