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    Acetylpyridine Adenine Dinucleotide

    ACTIVE PHARMA INGREDIENTS

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    Xls

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    2D Structure
    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

    2D Structure

    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 Weight 662.4 g/mol
    Molecular Formula C22H28N6O14P2
    XLogP3-5.2
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count18
    Rotatable Bond Count11
    Exact Mass662.11387358 g/mol
    Monoisotopic Mass662.11387358 g/mol
    Topological Polar Surface Area295 Ų
    Heavy Atom Count44
    Formal Charge0
    Complexity1120
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1