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Shandong Boyuan Pharmaceutical Pemetrexed Ditromethamine Shandong Boyuan Pharmaceutical Pemetrexed Ditromethamine

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    Technical details about Pemetrexed Ditromethamine Dihydrate, learn more about the structure, uses, toxicity, action, side effects and more

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    Pemetrexed Ditromethamine Dihydrate

    APIs // Active Pharmaceutical Ingredients

    DOSSIERs // Finished Dosage Forms

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    2D Structure
    1. Also known as: Pemetrexed tromethamine, Uw86gb537a, Pemetrexed tromethamine [usan], 1851348-04-3, Pemetrexed tromethamine (usan), L-glutamic acid, n-(4-(2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-, compd. with 2-amino-2-(hydroxymethyl)-1,3-propanediol, hydrate (1:2:2)
    Molecular Formula
    C28H47N7O14
    Molecular Weight
    705.7  g/mol
    InChI Key
    DUORKVZYABUEHW-AHJYMZSGSA-N
    FDA UNII
    UW86GB537A
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid;dihydrate
    2.1.2 InChI
    InChI=1S/C20H21N5O6.2C4H11NO3.2H2O/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;2*5-4(1-6,2-7)3-8;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);2*6-8H,1-3,5H2;2*1H2/t13-;;;;/m0..../s1
    2.1.3 InChI Key
    DUORKVZYABUEHW-AHJYMZSGSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O.C(C(CO)(CO)N)O.C(C(CO)(CO)N)O.O.O
    2.1.5 Isomeric SMILES
    C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O.C(C(CO)(CO)N)O.C(C(CO)(CO)N)O.O.O
    2.2 Other Identifiers
    2.2.1 UNII
    UW86GB537A
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Pemetrexed Tromethamine

    2. Uw86gb537a

    3. Pemetrexed Tromethamine [usan]

    4. 1851348-04-3

    5. Pemetrexed Tromethamine (usan)

    6. L-glutamic Acid, N-(4-(2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-, Compd. With 2-amino-2-(hydroxymethyl)-1,3-propanediol, Hydrate (1:2:2)

    7. Unii-uw86gb537a

    8. Chembl3989962

    9. D11352

    10. Pemetrexed Ditromethamine Dihydrate [who-dd]

    11. Q27291301

    12. N-(4-(2-(2-amino-4-oxo-4,7-dihydro-1h-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-l-glutamic Acid Bis(2-amino-2-(hydroxymethyl)propane-1,3-diol) Salt, Dihydrate

    2.4 Create Date
    2019-01-15
    3 Chemical and Physical Properties
    Molecular Weight 705.7 g/mol
    Molecular Formula C28H47N7O14
    Hydrogen Bond Donor Count16
    Hydrogen Bond Acceptor Count17
    Rotatable Bond Count15
    Exact Mass705.31809920 g/mol
    Monoisotopic Mass705.31809920 g/mol
    Topological Polar Surface Area362 Ų
    Heavy Atom Count49
    Formal Charge0
    Complexity802
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count5
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