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    Ceftaroline Fosamil

    ACTIVE PHARMA INGREDIENTS

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    $ API Ref.Price (USD/KG) : 10,415Xls

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    2D Structure
    Also known as: Tak-599, Schembl1464044, Gtpl10899, Q409712, (6r,7r)-7-((z)-2-(ethoxyimino)-2-(5-(phosphonoamino)-1,2,4-thiadiazol-3-yl)acetamido)-3-((4-(1-methylpyridin-1-ium-4-yl)thiazol-2-yl)thio)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
    Molecular Formula
    C22H21N8O8PS4
    Molecular Weight
    684.7  g/mol
    InChI Key
    ZCCUWMICIWSJIX-XHNDKCDBSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6R,7R)-7-[[(2E)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
    2.1.2 InChI
    InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13+/t14-,19-/m1/s1
    2.1.3 InChI Key
    ZCCUWMICIWSJIX-XHNDKCDBSA-N
    2.1.4 Canonical SMILES
    CCON=C(C1=NSC(=N1)NP(=O)(O)O)C(=O)NC2C3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)[O-]
    2.1.5 Isomeric SMILES
    CCO/N=C(\C1=NSC(=N1)NP(=O)(O)O)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)[O-]
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Ceftaroline Fosamil

    2. Ppi-0903

    3. Ppi0903

    4. Tak-599

    5. Tak599

    6. Teflaro

    2.2.2 Depositor-Supplied Synonyms

    1. Tak-599

    2. Schembl1464044

    3. Gtpl10899

    4. Q409712

    5. (6r,7r)-7-((z)-2-(ethoxyimino)-2-(5-(phosphonoamino)-1,2,4-thiadiazol-3-yl)acetamido)-3-((4-(1-methylpyridin-1-ium-4-yl)thiazol-2-yl)thio)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

    2.3 Create Date
    2014-04-11
    3 Chemical and Physical Properties
    Molecular Weight 684.7 g/mol
    Molecular Formula C22H21N8O8PS4
    XLogP32.3
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count17
    Rotatable Bond Count10
    Exact Mass684.01028135 g/mol
    Monoisotopic Mass684.01028135 g/mol
    Topological Polar Surface Area330 Ų
    Heavy Atom Count43
    Formal Charge0
    Complexity1210
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anti-Bacterial Agents

    Substances that inhibit the growth or reproduction of BACTERIA. (See all compounds classified as Anti-Bacterial Agents.)

    4.2 ATC Code

    J01DI02

    S76 | LUXPHARMA | Pharmaceuticals Marketed in Luxembourg | Pharmaceuticals marketed in Luxembourg, as published by d'Gesondheetskeess (CNS, la caisse nationale de sante, www.cns.lu), mapped by name to structures using CompTox by R. Singh et al. (in prep.). List downloaded from https://cns.public.lu/en/legislations/textes-coordonnes/liste-med-comm.html. Dataset DOI:10.5281/zenodo.4587355