Analyte Name

2'/3'-O-Glutaryl-D4 ADP Ribose Disodium Salt (Regioisomeric Mixture)

Molecular Formula

C20H23D4N5Na2O17P2

Molecular Weight

721.41

Accurate Mass

721.09

SMILES

O=P(O[Na])(OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(N=C2)C(N)=NC=N3)O)O)OP(OC[C@@H]4[C@H]([C@H](C(O4)O)OC(C([2H])(CC([2H])(C(O[Na])=O)[2H])[2H])=O)O)(O)=O.O=P(O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C7=C(N=C6)C(N)=NC=N7)O)O)OP(OC[C@H]8OC([C@@H]([C@@H]8OC(C([2H])(CC([2H])(C(O[Na])=O)[2H])[2H])=O)O)O)(O[Na])=O

InChI

InChI=1S/2C20H29N5O17P2.4Na/c21-17-12-18(23-6-22-17)25(7-24-12)19-14(30)13(29)8(39-19)4-37-43(33,34)42-44(35,36)38-5-9-16(15(31)20(32)40-9)41-11(28)3-1-2-10(26)27;21-17-12-18(23-6-22-17)25(7-24-12)19-15(31)13(29)8(39-19)4-37-43(33,34)42-44(35,36)38-5-9-14(30)16(20(32)40-9)41-11(28)3-1-2-10(26)27;;;;/h2*6-9,13-16,19-20,29-32H,1-5H2,(H,26,27)(H,33,34)(H,35,36)(H2,21,22,23);;;;/q;;4*+1/p-4/t2*8-,9-,13-,14-,15-,16-,19-,20?;;;;/m11..../s1/i2*2D2,3D2;;;;

IUPAC

sodium 5-(((2R,3S,4R)-2-((((((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)oxidophosphoryl)oxy)methyl)-4,5-dihydroxytetrahydrofuran-3-yl)oxy)-5-oxopentanoate-2,2,4,4-d4 5-(((3R,4R,5R)-5-((((((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)oxidophosphoryl)oxy)(hydroxy)phosphoryl)oxy)methyl)-2,4-dihydroxytetrahydrofuran-3-yl)oxy)-5-oxopentanoate-2,2,4,4-d4

Unlabelled CAS Number

20762-30-5

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat