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

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    Raltitrexed

    APIs // Active Pharmaceutical Ingredients

    INTERMEDIATES

    DOSSIERs // Finished Dosage Forms

    DIGITAL CONTENT

    PharmaCompass

    Minakem offers CDMO services for API & HPAPI, generics, regulatory expertise, track record performance & FDA & GMP certifications.

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    2D Structure
    1. Also known as:
    Molecular Formula
    C21H22N4O6S
    Molecular Weight
    458.5  g/mol
    InChI Key
    IVTVGDXNLFLDRM-HNNXBMFYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
    2.1.2 InChI
    InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
    2.1.3 InChI Key
    IVTVGDXNLFLDRM-HNNXBMFYSA-N
    2.1.4 Canonical SMILES
    CC1=NC(=O)C2=C(N1)C=CC(=C2)CN(C)C3=CC=C(S3)C(=O)NC(CCC(=O)O)C(=O)O
    2.1.5 Isomeric SMILES
    CC1=NC(=O)C2=C(N1)C=CC(=C2)CN(C)C3=CC=C(S3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
    2.2 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 458.5 g/mol
    Molecular Formula C21H22N4O6S
    XLogP31.4
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count9
    Exact Mass458.12600561 g/mol
    Monoisotopic Mass458.12600561 g/mol
    Topological Polar Surface Area177 A^2
    Heavy Atom Count32
    Formal Charge0
    Complexity790
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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