Analyte Name

Gemcitabine Triphosphate-13C,15N2 Ditriethylamine

Molecular Formula

C20¹³CH44F2N3¹⁵N2O13P3

Molecular Weight

708.5

Accurate Mass

708.21

SMILES

CCN(CC)CC.CCN(CC)CC.FC1(F)[C@H](O)[C@@H](COP(OP(OP(O)(O)=O)(O)=O)(O)=O)O[C@H]1[15N]2[13C]([15N]=C(N)C=C2)=O

InChI

InChI=1S/C9H14F2N3O13P3.2C6H15N/c10-9(11)6(15)4(25-7(9)14-2-1-5(12)13-8(14)16)3-24-29(20,21)27-30(22,23)26-28(17,18)19;2*1-4-7(5-2)6-3/h1-2,4,6-7,15H,3H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19);2*4-6H2,1-3H3/t4-,6-,7-;;/m1../s1/i8+1,13+1,14+1;;

IUPAC

triethylamine hemi(((2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl-2-13C-1,3-15N2)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methyl triphosphate)

Alternate CAS Number

1233921-85-1 (free acid)

Unlabelled CAS Number

1035495-84-1 (acid:NEt3= 1:3); 110988-86-8 (free acid)

SIL Type

Carbon, Nitrogen

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat