Analyte Name

3'-DMT DG(iBu) Succinate

Molecular Formula

C39 H40 K N5 O10

Molecular Weight

777.87

Accurate Mass

777.24

SMILES

O=C1NC(NC(C(C)C)=O)=NC2=C1N=CN2[C@H](O[C@@H]3COC(CCC([O-])=O)=O)C[C@@H]3OC(C4=CC=CC=C4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6.[K+]

InChI

InChI=1S/C39H41N5O10.K/c1-23(2)36(48)42-38-41-35-34(37(49)43-38)40-22-44(35)31-20-29(30(53-31)21-52-33(47)19-18-32(45)46)54-39(24-8-6-5-7-9-24,25-10-14-27(50-3)15-11-25)26-12-16-28(51-4)17-13-26;/h5-17,22-23,29-31H,18-21H2,1-4H3,(H,45,46)(H2,41,42,43,48,49);/q;+1/p-1/t29-,30+,31+;/m0./s1

IUPAC

potassium 4-(((2R,3S,5R)-3-(bis(4-methoxyphenyl)(phenyl)methoxy)-5-(2-isobutyramido-6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-2-yl)methoxy)-4-oxobutanoate

Alternate CAS Number

140712-89-6

Country of Origin

CANADA

Product Format

Neat