beta-Nicotinamide Adenine Dinucleotide Sodium Salt Hydrate

Analyte Name

beta-Nicotinamide adenine dinucleotide sodium salt hydrate

Molecular Formula

C21 H26 N7 O14 P2 . Na . x H2 O

Molecular Weight

685.41

Accurate Mass

685.0911

SMILES

[Na+].NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O

InChI

InChI=1S/C21H27N7O14P2.Na/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33;/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37);/q;+1/p-1/t10-,11-,13-,14-,15-,16-,20-,21-;/m1./s1

IUPAC

sodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate

Alternate CAS Number

Anhydrous free acid: 53-84-9; Anhydrous salt: 20111-18-6

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat