Analyte Name

(S)-5'-S-[4-Methoxy-4-oxo-3-[(trifluoroacetyl)amino]butyl]-5'-thioadenosine-13C5

Molecular Formula

13C5 C12 H21 F3 N6 O6 S

Molecular Weight

499.409

Accurate Mass

499.136

SMILES

COC(=O)[C@H](CCS[13CH2][13C@H]1O[13C@H]([13C@H](O)[13C@@H]1O)n2cnc3c(N)ncnc23)NC(=O)C(F)(F)F

InChI

InChI=1S/C17H21F3N6O6S/c1-31-15(29)7(25-16(30)17(18,19)20)2-3-33-4-8-10(27)11(28)14(32-8)26-6-24-9-12(21)22-5-23-13(9)26/h5-8,10-11,14,27-28H,2-4H2,1H3,(H,25,30)(H2,21,22,23)/t7-,8+,10+,11+,14+/m0/s1/i4+1,8+1,10+1,11+1,14+1

IUPAC

methyl (2S)-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methylsulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoate

Unlabelled CAS Number

100804-01-1

SIL Type

Carbon

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat