Analyte Name

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

Molecular Formula

C21H25D4N5Na2O17P2

Molecular Weight

735.43

Accurate Mass

735.11

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])(C(C([2H])(C(O[Na])=O)[2H])C)[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])(C(C([2H])(C(O[Na])=O)[2H])C)[2H])=O)O)O)(O[Na])=O

InChI

InChI=1S/2C21H31N5O17P2.4Na/c1-8(2-11(27)28)3-12(29)42-17-10(41-21(33)16(17)32)5-39-45(36,37)43-44(34,35)38-4-9-14(30)15(31)20(40-9)26-7-25-13-18(22)23-6-24-19(13)26;1-8(2-11(27)28)3-12(29)42-17-15(31)10(41-21(17)33)5-39-45(36,37)43-44(34,35)38-4-9-14(30)16(32)20(40-9)26-7-25-13-18(22)23-6-24-19(13)26;;;;/h2*6-10,14-17,20-21,30-33H,2-5H2,1H3,(H,27,28)(H,34,35)(H,36,37)(H2,22,23,24);;;;/q;;4*+1/p-4/t2*8?,9-,10-,14-,15-,16-,17-,20-,21?;;;;/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)-3-methyl-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)-3-methyl-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 Format

Neat