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    Alphamedix

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

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    2D Structure
    Also known as: 212pb-dotamtate, Dotamtate pb-212, Lead-212 dotamtate, Dotamtate lead pb-212, E9n7qv53ak
    Molecular Formula
    C65H91N17O16PbS2
    Molecular Weight
    1642.6  g/mol
    InChI Key
    XWRQOPLCTVHUPG-DGSPUKEMSA-L
    FDA UNII
    E9N7QV53AK
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-16-[(4-oxidophenyl)methyl]-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoate;lead-212(2+)
    2.1.2 InChI
    InChI=1S/C65H93N17O16S2.Pb/c1-38(83)56-64(96)76-51(63(95)78-57(39(2)84)65(97)98)37-100-99-36-50(75-59(91)47(28-40-10-4-3-5-11-40)71-55(89)35-82-26-24-80(33-53(68)87)22-20-79(32-52(67)86)21-23-81(25-27-82)34-54(69)88)62(94)73-48(29-41-15-17-43(85)18-16-41)60(92)74-49(30-42-31-70-45-13-7-6-12-44(42)45)61(93)72-46(58(90)77-56)14-8-9-19-66;/h3-7,10-13,15-18,31,38-39,46-51,56-57,70,83-85H,8-9,14,19-30,32-37,66H2,1-2H3,(H2,67,86)(H2,68,87)(H2,69,88)(H,71,89)(H,72,93)(H,73,94)(H,74,92)(H,75,91)(H,76,96)(H,77,90)(H,78,95)(H,97,98);/q;+2/p-2/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+;/m1./s1/i;1+5
    2.1.3 InChI Key
    XWRQOPLCTVHUPG-DGSPUKEMSA-L
    2.1.4 Canonical SMILES
    CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)[O-])NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)N)CC(=O)N)CC(=O)N)C(=O)NC(C(C)O)C(=O)[O-])O.[Pb+2]
    2.1.5 Isomeric SMILES
    C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)[O-])NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)N)CC(=O)N)CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)[O-])O.[212Pb+2]
    2.2 Other Identifiers
    2.2.1 UNII
    E9N7QV53AK
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 212pb-dotamtate

    2. Dotamtate Pb-212

    3. Lead-212 Dotamtate

    4. Dotamtate Lead Pb-212

    5. E9n7qv53ak

    2.3.2 Other Synonyms

    1. 212pb-dotamtate

    2. Dotamtate Pb-212

    3. Lead-212 Dotamtate

    2.4 Create Date
    2018-12-16
    3 Chemical and Physical Properties
    Molecular Weight 1642.6 g/mol
    Molecular Formula C65H91N17O16PbS2
    Hydrogen Bond Donor Count15
    Hydrogen Bond Acceptor Count23
    Rotatable Bond Count25
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area571
    Heavy Atom Count101
    Formal Charge0
    Complexity2700
    Isotope Atom Count1
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2