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L-Thyroxine sodium pentahydrate

CAT: 0862-GP5241-1gSize: 1 gDry Ice: NoHazardous: No
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CAT#:0862-GP5241-1gSize:1 g
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CAS Number
6106-07-6
EC Number
200-221-4
MDL Number
MFCD00149110
HS Code
29379000
Purity
98.00%
Molecular Formula
C15H10I4NNaO4 · 5H2O
Molecular Weight
888.93
Storage Conditions
-20°C
Hazardous Class
Not hazardous

Chemical Information

Levothyroxine sodium pentahydrate
CAS Number6106-07-6
PubChem CID23665037
IUPAC Namesodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;pentahydrate
Molecular FormulaC15H20I4NNaO9
Molecular Weight888.93
Topological Polar Surface Area101
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity426
SMILES
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)[O-])N.O.O.O.O.O.[Na+]
InChI
InChI=1S/C15H11I4NO4.Na.5H2O/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;;;;;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);;5*1H2/q;+1;;;;;/p-1/t12-;;;;;;/m0....../s1
InChIKey
JMHCCAYJTTWMCX-QWPJCUCISA-M
Chemical Structure
2D Structure
2D structure of Levothyroxine sodium pentahydrate
CAS: 6106-07-6
CID: 23665037
Formula: C15H20I4NNaO9
MW: 888.93
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight888.93
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass888.7215
Monoisotopic Mass888.7215
Topological Polar Surface Area101 Ų
Heavy Atom Count30
Formal Charge0
Complexity426
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count7
Compound Is CanonicalizedYes

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