Analyte Name

(+/-)-trans-anti-N2-BPDE-dG-D8

Molecular Formula

C30H19D8N5O7

Molecular Weight

577.62

Accurate Mass

577.24

SMILES

O=C1C2=C(NC(N[C@H](C3=C4C([2H])=C(C5=C(C6=C(C([2H])=C53)[2H])C7=C(C([2H])=C6[2H])[2H])C([2H])=C7[2H])[C@@H]([C@@H]([C@H]4O)O)O)=N1)N([C@H]8C[C@@H]([C@H](O8)CO)O)C=N2

InChI

InChI=1S/C30H27N5O7/c36-10-18-17(37)9-19(42-18)35-11-31-24-28(35)33-30(34-29(24)41)32-23-22-15-7-6-13-3-1-2-12-4-5-14(21(15)20(12)13)8-16(22)25(38)27(40)26(23)39/h1-8,11,17-19,23,25-27,36-40H,9-10H2,(H2,32,33,34,41)/t17-,18+,19+,23+,25-,26-,27+/m0/s1/i1D,2D,3D,4D,5D,6D,7D,8D

IUPAC

9-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-(((7S,8R,9S,10R)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl-1,2,3,4,5,6,11,12-d8)amino)-3,9-dihydro-6H-purin-6-one

SIL Type

Deuterium

Country of Origin

CANADA

Product Format

Neat