Analyte Name

Selatogrel

CAS Number

1159500-34-1

Molecular Formula

C28 H39 N6 O8 P

Molecular Weight

618.618

Accurate Mass

618.257

SMILES

CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc(nc(n2)c3ccccc3)N4CC[C@@H](C4)OC

InChI

InChI=1S/C28H39N6O8P/c1-3-4-16-42-28(37)33-14-12-32(13-15-33)27(36)23(19-43(38,39)40)30-26(35)22-17-24(34-11-10-21(18-34)41-2)31-25(29-22)20-8-6-5-7-9-20/h5-9,17,21,23H,3-4,10-16,18-19H2,1-2H3,(H,30,35)(H2,38,39,40)/t21-,23-/m0/s1

IUPAC

[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid

Country of Origin

CANADA

Product Format

Neat