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    Stannus Protoporphyrin

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    2D Structure
    Also known as: Sn-heme, Sn protoporphyrin, Gtpl5279, Q27088994, Tin(4+) ion 10,14-bis(2-carboxyethyl)-4,19-diethenyl-5,9,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaene-21,22,23,24-tetraide
    Molecular Formula
    C34H32N4O4Sn
    Molecular Weight
    679.4  g/mol
    InChI Key
    VWEYNEFKXXWVHZ-IBPJAKCHSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[(4Z,10Z,14Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;tin(4+)
    2.1.2 InChI
    InChI=1S/C34H32N4O4.Sn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q-4;+4/b25-13-,26-13?,27-14?,28-15-,29-14-,30-15?,31-16?,32-16?;
    2.1.3 InChI Key
    VWEYNEFKXXWVHZ-IBPJAKCHSA-N
    2.1.4 Canonical SMILES
    CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=CC5=C(C(=C([N-]5)C=C1[N-]2)C=C)C)[N-]4)C=C)C)C)CCC(=O)O)CCC(=O)O.[Sn+4]
    2.1.5 Isomeric SMILES
    CC\1=C(C2=CC3=C(C(=C([N-]3)/C=C\4/C(=C(/C(=C/C5=C(C(=C([N-]5)/C=C1\[N-]2)C=C)C)/[N-]4)C=C)C)C)CCC(=O)O)CCC(=O)O.[Sn+4]
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Rbt-9

    2. Sn Protoporphyrin

    3. Snpp Ix

    4. Stannate(2-), (7,12-diethenyl-3,8,13,17-tetramethyl-21h,23h-porphine-2,18-dipropanoato(4-)-n21,n22,n23,n24)-, Dihydrogen, (sp-4-2)-

    5. Stannate(2-), Dichloro(7,12-diethenyl-3,8,13,17-tetramethyl-21h,23h-porphine-2,18-

    6. Stannous Protoporphyrin

    7. Tin-protoporphyrin

    2.2.2 Depositor-Supplied Synonyms

    1. Sn-heme

    2. Sn Protoporphyrin

    3. Gtpl5279

    4. Q27088994

    5. Tin(4+) Ion 10,14-bis(2-carboxyethyl)-4,19-diethenyl-5,9,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaene-21,22,23,24-tetraide

    2.3 Create Date
    2014-05-23
    3 Chemical and Physical Properties
    Molecular Weight 679.4 g/mol
    Molecular Formula C34H32N4O4Sn
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count8
    Exact Mass680.144558 g/mol
    Monoisotopic Mass680.144558 g/mol
    Topological Polar Surface Area78.6 Ų
    Heavy Atom Count43
    Formal Charge0
    Complexity1380
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count3
    Undefined Bond Stereocenter Count1
    Covalently Bonded Unit Count2
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Enzyme Inhibitors

    Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)