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    Chemistry

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    Also known as:
    Molecular Formula
    C52H78N10O17
    Molecular Weight
    1115.2  g/mol
    InChI Key
    YLDCUKJMEKGGFI-QCSRICIXSA-N
    Methisoprinol
    1 2D Structure

    Methisoprinol

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-acetamidobenzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one;1-(dimethylamino)propan-2-ol
    2.1.2 InChI
    InChI=1S/C10H12N4O5.3C9H9NO3.3C5H13NO/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18;3*1-6(11)10-8-4-2-7(3-5-8)9(12)13;3*1-5(7)4-6(2)3/h2-4,6-7,10,15-17H,1H2,(H,11,12,18);3*2-5H,1H3,(H,10,11)(H,12,13);3*5,7H,4H2,1-3H3/t4-,6-,7-,10-;;;;;;/m1....../s1
    2.1.3 InChI Key
    YLDCUKJMEKGGFI-QCSRICIXSA-N
    2.1.4 Canonical SMILES
    CC(CN(C)C)O.CC(CN(C)C)O.CC(CN(C)C)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O
    2.1.5 Isomeric SMILES
    CC(CN(C)C)O.CC(CN(C)C)O.CC(CN(C)C)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
    2.2 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 1115.2 g/mol
    Molecular Formula C52H78N10O17
    Hydrogen Bond Donor Count13
    Hydrogen Bond Acceptor Count21
    Rotatable Bond Count14
    Exact Mass1114.55464106 g/mol
    Monoisotopic Mass1114.55464106 g/mol
    Topological Polar Surface Area399 A^2
    Heavy Atom Count79
    Formal Charge0
    Complexity658
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count3
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count7

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    12-Jan-2021
    27-Jul-2024
    KGS
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    Average Price (USD/KGS)

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    Total Quantity (KGS)

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    Quantity (KGS) & Unit rate (USD/KGS) over time

    API Imports and Exports

    Importing Country Total Quantity
    (KGS)    		 Average Price
    (USD/KGS)    		 Number of Transactions

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