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    Pentixafor

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: Toz93uy3ax, 1341207-62-2, Cpcr4-2, 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[3-[(2r,5s,8s,14r)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid, Boclatixafortide, Unii-toz93uy3ax
    Molecular Formula
    C60H80N14O14
    Molecular Weight
    1221.4  g/mol
    InChI Key
    OSUJVKAXNLHVRB-HUMWUIFSSA-N
    FDA UNII
    TOZ93UY3AX
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[4,7-bis(carboxymethyl)-10-[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
    2.1.2 InChI
    InChI=1S/C60H80N14O14/c1-70-49(9-5-20-63-55(84)43-16-10-40(11-17-43)33-65-51(77)35-71-22-24-72(36-52(78)79)26-28-74(38-54(82)83)29-27-73(25-23-71)37-53(80)81)58(87)68-46(8-4-21-64-60(61)62)57(86)69-47(32-41-12-15-42-6-2-3-7-44(42)30-41)56(85)66-34-50(76)67-48(59(70)88)31-39-13-18-45(75)19-14-39/h2-3,6-7,10-19,30,46-49,75H,4-5,8-9,20-29,31-38H2,1H3,(H,63,84)(H,65,77)(H,66,85)(H,67,76)(H,68,87)(H,69,86)(H,78,79)(H,80,81)(H,82,83)(H4,61,62,64)/t46-,47-,48+,49+/m0/s1
    2.1.3 InChI Key
    OSUJVKAXNLHVRB-HUMWUIFSSA-N
    2.1.4 Canonical SMILES
    CN1C(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C1=O)CC2=CC=C(C=C2)O)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CCCNC(=O)C5=CC=C(C=C5)CNC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O
    2.1.5 Isomeric SMILES
    CN1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C1=O)CC2=CC=C(C=C2)O)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CCCNC(=O)C5=CC=C(C=C5)CNC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    TOZ93UY3AX
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (68ga)pentixafor

    2. 68ga-cpcr4.2

    3. 68ga-pentixafor

    2.3.2 Depositor-Supplied Synonyms

    1. Toz93uy3ax

    2. 1341207-62-2

    3. Cpcr4-2

    4. 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[3-[(2r,5s,8s,14r)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic Acid

    5. Boclatixafortide

    6. Unii-toz93uy3ax

    7. Schembl14964378

    8. 1,4,7,10-tetraazacyclododecane-1,4,7-triacetic Acid, 10-(2-(((4-(((3-((2r,5s,8s,14r)-5-(3-((aminoiminomethyl)amino)propyl)-14-((4-hydroxyphenyl)methyl)-1-methyl-8-(2-naphthalenylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadec-2-yl)propyl)amino)carbonyl)phenyl)methyl)amino)-2-oxoethyl)-

    2.4 Create Date
    2011-12-05
    3 Chemical and Physical Properties
    Molecular Weight 1221.4 g/mol
    Molecular Formula C60H80N14O14
    XLogP3-6.3
    Hydrogen Bond Donor Count12
    Hydrogen Bond Acceptor Count19
    Rotatable Bond Count23
    Exact Mass1220.59784328 g/mol
    Monoisotopic Mass1220.59784328 g/mol
    Topological Polar Surface Area404 Ų
    Heavy Atom Count88
    Formal Charge0
    Complexity2330
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1