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Mangafodipir Trisodium

CAT: 0572-TRC-M163700-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M163700-10MGSize:10 mg
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CAS Number
140678-14-4
Synonyms
Manganate(6-), [[rel-[N(R),N'(R)]-N,N'-1,2-ethanediylbis[N-[[3-(hydroxy-κO)-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl]methyl]glycinato-κN,κO]](8-)]-, sodium hydrogen (1:3:3), (OC-6-13)-; Manganate(6-), [[N,N'-1,2-ethanediylbis[N-[[3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl]methyl]glycinato]](8-)]-, trisodium trihydrogen, (OC-6-13)-; Manganate(6-), [[rel-[N(R),N'(R)]-N,N'-1,2-ethanediylbis[N-[[3-(hydroxy-κO)-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl]methyl]glycinato-κN,κO]](8-)]-, trisodium trihydrogen, (OC-6-13)- (9CI); Mangafodipir trisodium; MnDPDP; S 095; Teslascan; Win 59010
Hazard Statement
Causes skin irritation
Smiles
[Na+].[Na+].[Na+].Cc1ncc(COP(=O)(O)O)c2CN34CCN56CC(=O)[O-][Mn+2]35([O-]C(=O)C4)([O-]c12)[O-]c7c(C)ncc(COP(=O)(O)[O-])c7C6
Molecular Formula
C22 H27 Mn N4 O14 P2 . 3 Na
Molecular Weight
757.32
InChI
InChI=1S/C22H32N4O14P2.Mn.3Na/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)32;;;;/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38);;;;/q;+2;3*+1/p-5
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Mangafodipir Trisodium

Mangafodipir Trisodium is the trisodium salt of mangafodipir with potential antioxidant and chemoprotective activities. Consisting of manganese (II) ions chelated to fodipir (dipyridoxyl diphosphate or DPDP), mangafodipir scavenges oxygen free radicals such as superoxide anion, hydrogen peroxide, and hydroxyl radical, potentially preventing oxygen free radical damage to macromolecules such as DNA and minimizing oxygen free radical-related chemotoxicity in normal tissues. However, this agent may potentiate the chemotherapy-induced generation of oxygen free radicals in tumor cells, resulting in the potentiation of chemotherapy-induced cytotoxicity; tumor cells, with higher levels of reactive oxygen species than normal cells, possess a lower threshold for oxygen free radical-mediated cytotoxicity. Mangafodipir is traditionally used as an imaging agent in magnetic resonance imaging (MRI).

CAS Number140678-14-4
PubChem CID160036
IUPAC Nametrisodium;2-[2-[carboxylatomethyl-[[2-methyl-3-oxido-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[2-methyl-3-oxido-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+)
Molecular FormulaC22H27MnN4Na3O14P2
Molecular Weight757.3
Topological Polar Surface Area303
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count18
Rotatable Bond Count13
Heavy Atom Count46
Formal Charge0
Complexity873
SMILES
[H+].[H+].[H+].CC1=NC=C(C(=C1[O-])CN(CCN(CC2=C(C(=NC=C2COP(=O)([O-])[O-])C)[O-])CC(=O)[O-])CC(=O)[O-])COP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Mn+2]
InChI
InChI=1S/C22H32N4O14P2.Mn.3Na/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)32;;;;/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38);;;;/q;+2;3*+1/p-5
InChIKey
BENFPBJLMUIGGD-UHFFFAOYSA-I
Chemical Structure
2D Structure
2D structure of Mangafodipir Trisodium
CAS: 140678-14-4
CID: 160036
Formula: C22H27MnN4Na3O14P2
MW: 757.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight757.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count18
Rotatable Bond Count13
Exact Mass757.007251
Monoisotopic Mass757.007251
Topological Polar Surface Area303 Ų
Heavy Atom Count46
Formal Charge0
Complexity873
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count8
Compound Is CanonicalizedYes

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