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    2D Structure
    Also known as: Vtf9mmj8cn, Methylcytidylyl-5'-[o-[21-[[2-(acetylamino)-2-deoxy-beta-d-galactopyranosyl]oxy]-9,9-bis[12-[[2-(acetylamino)-2-deoxy-beta-d-galactopyranosyl]oxy]-7-mercapto-7-oxido-2,6,8-trioxa-7-phosphadodec-1-yl]-16-mercapto-16-oxido-7,11,15,17-tetraoxa-16-phosphaheneicos-1-yl] hydroxy phosphate]
    Molecular Formula
    C66H122N6O38P4S4
    Molecular Weight
    1859.9  g/mol
    InChI Key
    ORJSJIGSEZSCDD-JOZDTAFESA-N
    FDA UNII
    VTF9MMJ8CN
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(2R,3R,4R,5R,6R)-2-[4-[3-[2,2-bis[3-[4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-hydroxyphosphinothioyl]oxypropoxymethyl]-3-[6-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyhexoxy]propoxy]propoxy-hydroxyphosphinothioyl]oxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
    2.1.2 InChI
    InChI=1S/C66H122N6O38P4S4/c1-42(76)68-50-57(83)53(79)45(34-73)108-62(50)96-24-9-12-28-99-111(87,115)103-31-15-21-93-39-66(40-94-22-16-32-104-112(88,116)100-29-13-10-25-97-63-51(69-43(2)77)58(84)54(80)46(35-74)109-63,41-95-23-17-33-105-113(89,117)101-30-14-11-26-98-64-52(70-44(3)78)59(85)55(81)47(36-75)110-64)38-92-20-7-5-6-8-27-102-114(90,118)106-37-48-56(82)60(91-4)61(107-48)72-19-18-49(67)71-65(72)86/h18-19,45-48,50-64,73-75,79-85H,5-17,20-41H2,1-4H3,(H,68,76)(H,69,77)(H,70,78)(H,87,115)(H,88,116)(H,89,117)(H,90,118)(H2,67,71,86)/t45-,46-,47-,48-,50-,51-,52-,53+,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,66?,111?,112?,113?,114?/m1/s1
    2.1.3 InChI Key
    ORJSJIGSEZSCDD-JOZDTAFESA-N
    2.1.4 Canonical SMILES
    CC(=O)NC1C(C(C(OC1OCCCCOP(=S)(O)OCCCOCC(COCCCCCCOP(=S)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)OC)O)(COCCCOP(=S)(O)OCCCCOC4C(C(C(C(O4)CO)O)O)NC(=O)C)COCCCOP(=S)(O)OCCCCOC5C(C(C(C(O5)CO)O)O)NC(=O)C)CO)O)O
    2.1.5 Isomeric SMILES
    CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OCCCCOP(=S)(O)OCCCOCC(COCCCCCCOP(=S)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)OC)O)(COCCCOP(=S)(O)OCCCCO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)COCCCOP(=S)(O)OCCCCO[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(=O)C)CO)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    VTF9MMJ8CN
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Vtf9mmj8cn

    2. Methylcytidylyl-5'-[o-[21-[[2-(acetylamino)-2-deoxy-beta-d-galactopyranosyl]oxy]-9,9-bis[12-[[2-(acetylamino)-2-deoxy-beta-d-galactopyranosyl]oxy]-7-mercapto-7-oxido-2,6,8-trioxa-7-phosphadodec-1-yl]-16-mercapto-16-oxido-7,11,15,17-tetraoxa-16-phosphaheneicos-1-yl] Hydroxy Phosphate]

    2.4 Create Date
    2023-01-03
    3 Chemical and Physical Properties
    Molecular Weight 1859.9 g/mol
    Molecular Formula C66H122N6O38P4S4
    XLogP3-2.7
    Hydrogen Bond Donor Count18
    Hydrogen Bond Acceptor Count42
    Rotatable Bond Count63
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area742
    Heavy Atom Count118
    Formal Charge0
    Complexity2980
    Isotope Atom Count0
    Defined Atom Stereocenter Count19
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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