adenosine 5′-diphosphate adenosine 5′-diphosphate

structural formula

• numbering system
• physical property data
• toxicological data
• ecological data
• molecular structure data
• computing chemical data
• more
  • properties and stability
  • storage method
  • synthesis method
  • purpose

numbering system

cas number:58-64-0

mdl number:mfcd00066473

einecs number:200-392-5

rtecs number:au7467000

brn number:67722

pubchem number:24845212

physical property data

1. properties: white crystal or powder.

2. density (g/ml, 25/4℃): undetermined

3. relative vapor density (g/ml, air=1): undetermined

4. melting point (ºc): not determined

5. boiling point (ºc, normal pressure): not determined

6. boiling point (ºc, 5.2kpa): not determined determined

7. refractive index: undetermined

8. flash point (ºc): undetermined

9. specific rotation (º): undetermined

10. autoignition point or ignition temperature (ºc): undetermined

11. vapor pressure (kpa, 25ºc): undetermined

12. saturation vapor pressure (kpa, 60ºc): undetermined

13. heat of combustion (kj/mol): undetermined

14. critical temperature (ºc): undetermined

15. critical pressure (kpa): undetermined

16. log value of oil-water (octanol/water) partition coefficient: undetermined

17. explosion upper limit (% , v/v): undetermined

18. lower explosion limit (%, v/v): undetermined

19. solubility: easily soluble in water

toxicological data

1. acute toxicity: mouse abdominal ld50: 3333mg/kg

2. mutagenicity: mutation test system – not other specifiedtest system: human cells – not otherwise specified: 100umol/l

ecological data

none

molecular structure data

1. molar refractive index: 79.85

2. molar volume (cm³/mol): 171.0

3. isotonic specific volume (90.2k ): 618.3

4. surface tension (dyne/cm): 170.8

5. polarizability (10^-24cm³): 31.65

compute chemical data

1. reference values ​​for calculating hydrophobic parameters (xlogp): -4.6

2. number of hydrogen bond donors: 6

3. number of hydrogen bond acceptors: 14

4. number of rotatable chemical bonds : 6

5. number of tautomers: 3

6. topological molecular polar surface area (tpsa): 233

7. number of heavy atoms : 27

8. surface charge: 0

9. complexity: 638

10. number of isotope atoms: 0

11 , determine the number of atomic stereocenters: 4

12. determine the number of atomic stereocenters: 0

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

none

storage method

seal with argon and store in a dry place below -18℃.

synthesis method

prepared from 5′-adenylate.

purpose

1. biochemical research.