Analyte Name

2',3',5'-Tri-O-benzoyl Xanthine-13C5

Molecular Formula

13C5 C26 H24 N4 O9

Molecular Weight

601.507

Accurate Mass

601.171

SMILES

O=C(O[13CH2][13C@@H]1O[13C@@H]([13C@@H](OC(=O)c2ccccc2)[13C@H]1OC(=O)c3ccccc3)n4cnc5C(=O)NC(=O)Nc45)c6ccccc6

InChI

InChI=1S/C31H24N4O9/c36-26-22-25(33-31(40)34-26)35(17-32-22)27-24(44-30(39)20-14-8-3-9-15-20)23(43-29(38)19-12-6-2-7-13-19)21(42-27)16-41-28(37)18-10-4-1-5-11-18/h1-15,17,21,23-24,27H,16H2,(H2,33,34,36,40)/t21-,23-,24-,27-/m0/s1/i16+1,21+1,23+1,24+1,27+1

IUPAC

[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-(2,6-dioxo-3H-purin-9-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl benzoate

Unlabelled CAS Number

1448782-32-8

SIL Type

Carbon

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat