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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

    API Reference Price

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    17-Feb-2021
    28-Oct-2024
    KGS
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    Average Price (USD/KGS)

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

    API Imports and Exports

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    (KGS)    		 Average Price
    (USD/KGS)    		 Number of Transactions

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