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Gadoterate ,Gadolinium dota ,Gd-Dota ,gadolinium 1,4,7,10-tetraazacycl

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摘 要:Gadoterate ,Gadolinium dota ,Gd-Dota ,gadolinium 1,4,7,10-tetraazacyclododecane-N,N',N'',N'''-tetraacetate ,1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, gadolinium complex,92923-44-9,Gadolinate(1-), (1,4,7,10-tetr
[Synonyms]
Gadoterate
Gadolinium dota
Gd-Dota
gadolinium 1,4,7,10-tetraazacyclododecane-N,N',N'',N'''-tetraacetate
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, gadolinium complex
92923-44-9
Gadolinate(1-), (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-kappaN1,kappaN4,kappaN7,kappaN10,kappaO1,kappaO4,kappaO7,kappaO10)-, sodium
Gradolinate(1-), (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-N1,N4,N7,N10,O1,O4,O7,O10)-, sodium

[Structure]
Gadoterate ,Gadolinium dota ,Gd-Dota ,gadolinium 1,4,7,10-tetraazacycl

[ Properties Computed from Structure]
Molecular Weight580.62353 [g/mol]
Molecular FormulaC16H24GdN4NaO8
H-Bond Donor0
H-Bond Acceptor12
Rotatable Bond Count4
Exact Mass581.073284
MonoIsotopic Mass581.073284
Topological Polar Surface Area174
Heavy Atom Count30
Formal Charge0
Complexity425
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count3

[ Descriptors Computed from Structure]
IUPAC Name: sodium; gadolinium(+3) cation;
2-[4,7,10-tris(2-oxido-2-oxoethyl)-1,4,7,
10-tetrazacyclododec-1-yl]acetate
Canonical SMILES: C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Gd+
3]
InChI: InChI=1/C16H28N4O8.Gd.Na/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16
(27)28)8-7-19(4-3-17)11-15(25)26;;/h1-12H2,(H,21,22)(H,23,24)(H,25,
26)(H,27,28);;/q;+3;+1/p-4/fC16H24N4O8.Gd.Na/q-4;2m

 
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