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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 86-08-8, 3-acetyl nad, 3-acetylpyridine-dpn, (3-acetylpyridine)ad, Acetylpyridine-adenine dinucleotide, 3-acetylpyridineadenine dinucleotide

Molecular Formula

C₂₂H₂₈N₆O₁₄P₂

Molecular Weight

662.4 g/mol

InChI Key

KPVQNXLUPNWQHM-RBEMOOQDSA-N

1 2D Structure

Acetylpyridine Adenine Dinucleotide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate

2.1.2 InChI

InChI=1S/C22H28N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33H,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1

2.1.3 InChI Key

KPVQNXLUPNWQHM-RBEMOOQDSA-N

2.1.4 Canonical SMILES

CC(=O)C1=C[N+](=CC=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O

2.1.5 Isomeric SMILES

CC(=O)C1=C[N+](=CC=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 3-acetyl-nad

2. Apad

3. Apadh

4. Beta-3-acetylpyridine Adenine Dinucleotide

2.2.2 Depositor-Supplied Synonyms

1. 86-08-8

2. 3-acetyl Nad

3. 3-acetylpyridine-dpn

4. (3-acetylpyridine)ad

5. Acetylpyridine-adenine Dinucleotide

6. 3-acetylpyridineadenine Dinucleotide

7. 3-acetylpyridine Nad

8. [(2r,3s,4r,5r)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] Phosphate

9. Acpyad

10. 3-acetylpyridine-nad

11. 3-acetylpyridine Adenine Dinucleotide, Oxidised Form

12. 3-acetylpyridine-adenine Dinucleotide

13. Dpn 3-acetylpyridine Analog

14. 3-acetylpyridine Analog Of Dpn

15. Acetylpyridine Adenine Dinucleotide

16. Apad

17. Nicotinamide Acetylpyridine Dinucleotide

18. Beta-dpn Acetylpyridine Analog

19. Nicotinamide-adenine Dinucleotide, 3-acetyl Analog

20. Diphosphopyridine Nucleotide, 3-acetylpyridine Analog

21. Apad, Oxidized

22. Nicotinamide-hypoxanthine Dinucleotide, 3-acetyl Analog

23. Einecs 201-649-4

24. Nsc 20275

25. Diphosphopyridine Nucleotide, 1-(3-pyridinyl)ethanone Analog

26. Dpn, Analogueol, 3-acetyl Pyridine Derivative

27. Pyridine, 3-acetyl-, Derivative Of Dpn Analogue

28. 3-acetylpyridine Diphosphopyridine Nucleotide (van)

29. 3-acetylpyridineadeninedinucleotide

30. Chebi:166857

31. Dtxsid901018980

32. Mfcd00078882

33. Akos015892306

34. Beta-3-acetylpyridine Adenine Dinucleotide

35. Cs-0135909

36. F73777

37. 3-acetyl-1-beta-d-ribofuranosylpyridinium Hydroxide 5'ester

38. 3-acetylpyridine Adenine Dinucleotide, Oxidised Form 92+%

39. 3-acetyl-1-((2r,3r,4s,5r)-5-((((((((2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)oxidophosphoryl)oxy)methyl)-3,4-dihydroxytetrahydrofuran-2-yl)pyridin-1-ium

40. 3-acetyl-1-((2r,3r,4s,5r)-5-((((((2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryloxy)oxidophosphoryloxy)methyl)-3,4-dihydroxytetrahydrofuran-2-yl)pyridinium

41. 3-acetyl-1-[(2r,3r,4s,5r)-5-{[({[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphorylphosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-1lambda(5)-pyridin-1-ylium

42. Adenosine 5'-(trihydrogen Diphosphate), 5'-5'-ester With 3-acetyl-1-beta-d-ribofuranosylpyridinium Hydroxide, Inner Salt

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₈N₆O₁₄P₂
Molecular Weight	662.4 g/mol
XLogP3	-5.2
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	11
Exact Mass	662.11387358 g/mol
Monoisotopic Mass	662.11387358 g/mol
Topological Polar Surface Area	295 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	1120
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1