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    Technical details about Prestwick3_000741, learn more about the structure, uses, toxicity, action, side effects and more

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    Prestwick3_000741

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: Nicotinamide adenine dinucleotide, Nad+, Enzopride, Diphosphopyridine nucleotide, 53-84-9, Adenine-nicotinamide dinucleotide
    Molecular Formula
    C21H28N7O14P2+
    Molecular Weight
    664.4  g/mol
    InChI Key
    BAWFJGJZGIEFAR-NNYOXOHSSA-O
    A coenzyme composed of ribosylnicotinamide 5'-diphosphate coupled to adenosine 5'-phosphate by pyrophosphate linkage. It is found widely in nature and is involved in numerous enzymatic reactions in which it serves as an electron carrier by being alternately oxidized (NAD+) and reduced (NADH). (Dorland, 27th ed)
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
    2.1.2 InChI
    InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
    2.1.3 InChI Key
    BAWFJGJZGIEFAR-NNYOXOHSSA-O
    2.1.4 Canonical SMILES
    C1=CC(=C[N+](=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)C(=O)N
    2.1.5 Isomeric SMILES
    C1=CC(=C[N+](=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)C(=O)N
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Adenine Dinucleotide, Dihydronicotinamide

    2. Coenzyme I

    3. Dihydronicotinamide Adenine Dinucleotide

    4. Dinucleotide, Dihydronicotinamide Adenine

    5. Dinucleotide, Nicotinamide-adenine

    6. Diphosphopyridine Nucleotide

    7. Dpn

    8. Nad

    9. Nadh

    10. Nadide

    11. Nicotinamide Adenine Dinucleotide

    12. Nicotinamide-adenine Dinucleotide

    13. Nucleotide, Diphosphopyridine

    2.2.2 Depositor-Supplied Synonyms

    1. Nicotinamide Adenine Dinucleotide

    2. Nad+

    3. Enzopride

    4. Diphosphopyridine Nucleotide

    5. 53-84-9

    6. Adenine-nicotinamide Dinucleotide

    7. Nad

    8. Nadidum [inn-latin]

    9. Nadida [inn-spanish]

    10. Nad(+)

    11. Chebi:15846

    12. [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2r,3s,4r,5r)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl Hydrogen Phosphate

    13. 151411-04-0

    14. Nicotinamide-adenine Dinucleotide

    15. Brn 3584133

    16. Sr-05000001677

    17. Nadide [usan:ban:inn:jan]

    18. Nad Cation

    19. [[(2r,3s,4r,5r)-5-[(3r)-3-aminocarbonyl-3,4-dihydro-2h-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl Phosphate

    20. 121053-11-0

    21. Naj

    22. Txe

    23. Spectrum_000973

    24. Nicotinamide Adenine Dinucleotide (nad+)

    25. [[(2~{r},3~{s},4~{r},5~{r})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{e})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{h}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl Hydrogen Phosphate

    26. 9jm

    27. Adenosine 5'-(trihydrogen Diphosphate), P'-5'-ester With 3-(aminocarbonyl)-1-beta-d-ribofuranosylpyridinium, Inner Salt

    28. Prestwick3_000741

    29. Pyridinium, 3-carbamoyl-1-beta-d-ribofuranosyl-, Hydroxide, 5'-ester With Adenosine 5'-5'-(trihydrogen Pyrophosphate), Inner Salt

    30. Spectrum2_001056

    31. Spectrum3_000511

    32. Spectrum4_000065

    33. Spectrum5_001291

    34. Bmse000053

    35. Nadide (jan/usan/inn)

    36. Bspbio_000722

    37. Bspbio_002061

    38. Kbiogr_000589

    39. Kbioss_001453

    40. Divk1c_000189

    41. Spbio_001012

    42. Bpbio1_000796

    43. Chembl3039307

    44. Schembl14478781

    45. Kbio1_000189

    46. Kbio2_001453

    47. Kbio2_004021

    48. Kbio2_006589

    49. Kbio3_001561

    50. Ninds_000189

    51. Zinc8214766

    52. Idi1_000189

    53. 65085-09-8

    54. C00003

    55. D00002

    56. 036d253

    57. Sr-05000001677-1

    58. Sr-05000001677-3

    59. Brd-a11132253-001-01-7

    60. Q26987253

    61. 1-[5-o-[(5'-adenylyloxy)phosphonyl]-beta-d-ribofuranosyl]-3-(aminocarbonyl)pyridinium

    62. Coconut Oil, Polymer With Benzoic Acid, Glycerol, Pentaerythritol And Phthalic Anhydride

    63. 865-05-4

    64. Adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-d-ribitol-5-yl] Dihydrogen Diphosphate}

    2.3 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 664.4 g/mol
    Molecular Formula C21H28N7O14P2+
    XLogP3-5.9
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count18
    Rotatable Bond Count11
    Exact Mass664.11694759 g/mol
    Monoisotopic Mass664.11694759 g/mol
    Topological Polar Surface Area318 Ų
    Heavy Atom Count44
    Formal Charge1
    Complexity1130
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1