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    Chemistry

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    Also known as: Sofosbuvir & velpatasvir, Sofosbuvir + velpatasvir, Epclusa tablet, Sofosbuvir / velpatasvir, Velpatasvir / sofosbuvir, Sofosbuvir and velpatasvir
    Molecular Formula
    C71H83FN11O17P
    Molecular Weight
    1412.5  g/mol
    InChI Key
    HCOFYZXVHCYVAU-OTBOHSEESA-N
    Sofosbuvir / Velpatasvir
    1 2D Structure

    Sofosbuvir / Velpatasvir

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
    2.1.2 InChI
    InChI=1S/C49H54N8O8.C22H29FN3O9P/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29;1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61);5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t27-,28-,38-,39-,41-,42+;14-,16+,18+,20+,22+,36+/m00/s1
    2.1.3 InChI Key
    HCOFYZXVHCYVAU-OTBOHSEESA-N
    2.1.4 Canonical SMILES
    CC1CCC(N1C(=O)C(C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)C8CC(CN8C(=O)C(C9=CC=CC=C9)NC(=O)OC)COC.CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3
    2.1.5 Isomeric SMILES
    C[C@H]1CC[C@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)[C@@H]8C[C@@H](CN8C(=O)[C@@H](C9=CC=CC=C9)NC(=O)OC)COC.C[C@@H](C(=O)OC(C)C)N[P@@](=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Sofosbuvir Velpatasvir Drug Combination

    2. Sofosbuvir, Velpatasvir Drug Combination

    3. Sofosbuvir-velpatasvir Drug Combination

    2.2.2 Depositor-Supplied Synonyms

    1. Sofosbuvir & Velpatasvir

    2. Sofosbuvir + Velpatasvir

    3. Epclusa Tablet

    4. Sofosbuvir / Velpatasvir

    5. Velpatasvir / Sofosbuvir

    6. Sofosbuvir And Velpatasvir

    7. Sof / Vlp

    8. Sofosbuvir Mixture With Velpatasvir

    9. S900007160

    2.3 Create Date
    2015-09-26
    3 Chemical and Physical Properties
    Molecular Weight 1412.5 g/mol
    Molecular Formula C71H83FN11O17P
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count21
    Rotatable Bond Count24
    Exact Mass1411.56900538 g/mol
    Monoisotopic Mass1411.56900538 g/mol
    Topological Polar Surface Area346 Ų
    Heavy Atom Count101
    Formal Charge0
    Complexity2600
    Isotope Atom Count0
    Defined Atom Stereocenter Count12
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Drug and Medication Information
    4.1 Drug Indication

    Epclusa is indicated for the treatment of chronic hepatitis C virus (HCV) infection in patients 3 years of age and older (see sections 4. 2, 4. 4 and 5. 1).

    5 Pharmacology and Biochemistry
    5.1 MeSH Pharmacological Classification

    Antiviral Agents

    Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly. (See all compounds classified as Antiviral Agents.)

    5.2 ATC Code

    J05A

    J - Antiinfectives for systemic use

    J05 - Antivirals for systemic use

    J05A - Direct acting antivirals

    J05AP - Antivirals for treatment of hcv infections

    J05AP55 - Sofosbuvir and velpatasvir

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