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    Aspartyl Adenylate

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: 19046-78-7, Aspartyl adenylate, Succinyl amp, Adenylosuccinate, X1b4zj0iiv, Succinyladenosine 5'-monophosphate
    Molecular Formula
    C14H18N5O11P
    Molecular Weight
    463.29  g/mol
    InChI Key
    OFBHPPMPBOJXRT-VWJPMABRSA-N
    FDA UNII
    X1B4ZJ0IIV
    N6-(1,2-Dicarboxyethyl)-AMP is a metabolite found in or produced by Saccharomyces cerevisiae.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
    2.1.2 InChI
    InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1
    2.1.3 InChI Key
    OFBHPPMPBOJXRT-VWJPMABRSA-N
    2.1.4 Canonical SMILES
    C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)NC(CC(=O)O)C(=O)O
    2.1.5 Isomeric SMILES
    C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N[C@@H](CC(=O)O)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    X1B4ZJ0IIV
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Aspartyl Adenylate

    2.3.2 Depositor-Supplied Synonyms

    1. 19046-78-7

    2. Aspartyl Adenylate

    3. Succinyl Amp

    4. Adenylosuccinate

    5. X1b4zj0iiv

    6. Succinyladenosine 5'-monophosphate

    7. N6-(1,2-dicarboxyethyl)-amp

    8. L-aspartic Acid, N-[9-(5-o-phosphono-beta-d-ribofuranosyl)-9h-purin-6-yl]-

    9. 2-[9-(3,4-dihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-yl)-9h-purin-6-ylamino]-succinic Acid

    10. Succinyladenosine Monophosphoric Acid

    11. L-aspartic Acid, N-(9-(5-o-phosphono-beta-d-ribofuranosyl)-9h-purin-6-yl)-

    12. N(6)-(1,2-dicarboxyethyl)amp

    13. 2sa

    14. Adenyl-succinic Acid

    15. 6-succino-5'-adenylate

    16. Unii-x1b4zj0iiv

    17. 6-succino-5'-adenylic Acid

    18. Schembl198136

    19. N6-(1,2-dicarboxyethyl)amp

    20. Succinyladenosine Monophosphorate

    21. Dtxsid80864869

    22. L-aspartic Acid, N-(9-(5-o-phosphono-.beta.-d-ribofuranosyl)-9h-purin-6-yl)-

    23. D-ribofuranosyl)-9h-purin-6-yl]

    24. Zinc4096207

    25. Adenylosuccinic Acid, ~96% (hplc)

    26. Db04418

    27. (2s)-2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic Acid

    28. Hy-127137

    29. Cs-0093525

    30. C03794

    31. Q27095207

    32. D-ribofuranosyl-9h-purin-6-yl) Mono(dihydrogen Phosphate) (ester)

    33. N-(9-(5-o-phosphono-.beta.-d-ribofuranosyl)-9h-purin-6-yl)-l-aspartic Acid

    34. (2s)-2-[(9-{(2r,3r,4s,5r)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-9h-purin-6-yl)amino]butanedioic Acid (non-preferred Name)

    35. (2s)-2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]butanedioic Acid

    36. (s)-2-((9-((2r,3r,4s,5r)-3,4-dihydroxy-5-((phosphonooxy)methyl)tetrahydrofuran-2-yl)-9h-purin-6-yl)amino)succinic Acid

    37. (s)-2-((9-((2r,3r,4s,5r)-3,4-dihydroxy-5-((phosphonooxy)methyl)tetrahydrofuran-2-yl)-9h-purin-6-yl)amino)succinicacid

    38. (s)-2-(9-((2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl)-9h-purin-6-ylamino)succinic Acid

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 463.29 g/mol
    Molecular Formula C14H18N5O11P
    XLogP3-3.2
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count9
    Exact Mass463.07404340 g/mol
    Monoisotopic Mass463.07404340 g/mol
    Topological Polar Surface Area247 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity725
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1