Adenosine 5'-diphosphate sodium salt (20398-34-9)

The IUPAC name of Adenosine 5'-diphosphate sodium salt is Sodium[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate. With the CAS registry number 20398-34-9, it is also named as Adenosine 5-diphosphate. The product's categories are nucleotides and nucleic acids. In addition, its molecular formula is C₁₀H₁₄N₅NaO₁₀P₂ and its molecular weight is 449.18. Besides, this chemical is white to off-white powder, which should be stored at -20 °C. It is clear to slightly hazy colorless to very faint yellow solution at 50mg/ml of water. And it used in biochemical study.

The other characteristics of Adenosine 5'-diphosphate sodium salt can be summarized as: (1)ACD/LogP: -2.91; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -7.37; (4)ACD/LogD (pH 7.4): -7.91; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)H-Bond Donor: 5; (10)H-Bond Acceptor: 14; (11)Freely Rotating Bonds: 8; (12)Rotatable Bond Count: 6; (13)Tautomer Count: 3; (14)Exact Mass: 449.011359; (15)MonoIsotopic Mass: 449.011359; (16)Topological Polar Surface Area: 235; (17)Heavy Atom Count: 28; (18)Complexity: 650; (19) Density: 2.49 g/cm³; (20)Flash Point: 484.6 °C; (21)Enthalpy of Vaporization: 133.64 kJ/mol; (22)Boiling Point: 877.7 °C at 760 mmHg; (23)Vapour Pressure: 5.8E-33 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: Adenosine 5'-diphosphate sodium salt is harmful by inhalation, in contact with skin and if swallowed. Moreover, this chemical is possible risk of irreversible effects. Please wear suitable protective clothing and gloves.

People can use the following data to convert to the molecule structure.
(1)SMILES:[Na+].[O-]P(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n2cnc1c(ncnc12)N)[C@H](O)[C@@H]3O
(2)InChI:InChI=1/C10H15N5O10P2.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);/q;+1/p-1/t4-,6-,7-,10-;/m1./s1