TAK-981

Analyte Name

((1R,2S,4R)-4-((5-(4-((1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl)pyrimidin-4-yl)amino)-2-hydroxycyclopentyl)methyl sulfamate

CAS Number

1858276-04-6

Molecular Formula

C25 H28 Cl N5 O5 S2

Molecular Weight

578.103

Accurate Mass

577.122

SMILES

Cc1sc(cc1[C@@H]2NCCc3ccc(Cl)cc23)C(=O)c4cncnc4N[C@H]5C[C@H](O)[C@@H](COS(=O)(=O)N)C5

InChI

InChI=1S/C25H28ClN5O5S2/c1-13-18(23-19-7-16(26)3-2-14(19)4-5-29-23)9-22(37-13)24(33)20-10-28-12-30-25(20)31-17-6-15(21(32)8-17)11-36-38(27,34)35/h2-3,7,9-10,12,15,17,21,23,29,32H,4-6,8,11H2,1H3,(H2,27,34,35)(H,28,30,31)/t15-,17-,21+,23+/m1/s1

IUPAC

[(1R,2S,4R)-4-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat