Analyte Name

CGS 21680A-D5

Molecular Formula

C23H24D5N7O6•HCl

Molecular Weight

541.02

Accurate Mass

540.23

SMILES

O[C@H]1[C@H](N2C3=NC(NCCC4=CC=C(CCC(O)=O)C=C4)=NC(N)=C3N=C2)O[C@H](C(NC([2H])(C([2H])([2H])[2H])[2H])=O)[C@H]1O.Cl

InChI

InChI=1S/C23H29N7O6.ClH/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32;/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29);1H/t16-,17+,18-,22+;/m0./s1/i1D3,2D2;

IUPAC

3-(4-(2-((6-amino-9-((2R,3R,4S,5S)-5-((ethyl-d5)carbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl)-9H-purin-2-yl)amino)ethyl)phenyl)propanoic acid hydrochloride

Unlabelled CAS Number

120225-54-9 free base; 124431-80-7 salt

SIL Type

Deuterium

Country of Origin

CANADA

Product Format

Neat