Adenosine 3',5'-Bisphosphate Dicalcium Hydrate

Analyte Name

Adenosine 3',5'-Bisphosphate Dicalcium Hydrate

Molecular Formula

C10H27Ca2N5O18P2

Molecular Weight

647.45

Accurate Mass

647.01

SMILES

O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](COP([O-])([O-])=O)O[C@H]1N2C=NC3=C2N=CN=C3N.O.O.O.O.O.O.O.O.[Ca+2].[Ca+2]

InChI

InChI=1S/C10H15N5O10P2.2Ca.8H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19;;;;;;;;;;/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22);;;8*1H2/q;2*+2;;;;;;;;/p-4/t4-,6-,7-,10-;;;;;;;;;;/m1........../s1

IUPAC

calcium ((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydrofuran-2-yl)methyl phosphate octahydrate

Alternate CAS Number

1053-73-2 (free acid); 75431-54-8 (di-Na salt, anhydrous)

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat