Analyte Name

7-Benzyltheophylline-13CD3

Molecular Formula

13C2 C12 D6 H8 N4 O2

Molecular Weight

278.309

Accurate Mass

278.156

SMILES

[2H][13C]([2H])([2H])N1C(=O)N(c2ncn(Cc3ccccc3)c2C1=O)[13C]([2H])([2H])[2H]

InChI

InChI=1S/C14H14N4O2/c1-16-12-11(13(19)17(2)14(16)20)18(9-15-12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/i1+1D3,2+1D3

IUPAC

7-benzyl-1,3-bis(trideuterio(113C)methyl)purine-2,6-dione

Unlabelled CAS Number

1807-85-8

SIL Type

Deuterium, Carbon

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat