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Thyroxine-13C6

CAT: 0926-SYB78014-04Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-SYB78014-04Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1217780-14-7
Smiles
C1=C (C=C (C (=C1I) OC2=CC (=C (C (=C2) I) O) I) I) CC (C (=O) O) N
Molecular Formula
C15H11I4NO4
Molecular Weight
782.83 g/mol
Controlled
No

Chemical Information

(2S)-2-amino-3-(4-(4-hydroxy-3,5-diiodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy-3,5-diiodophenyl)propanoic acid
CAS Number1217780-14-7
PubChem CID46783077
IUPAC Name(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy-3,5-diiodophenyl]propanoic acid
Molecular FormulaC15H11I4NO4
Molecular Weight782.83
XLogP2.4
Topological Polar Surface Area92.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity420
SMILES
C1=C(C=C(C(=C1I)O[13C]2=[13CH][13C](=[13C]([13C](=[13CH]2)I)O)I)I)C[C@@H](C(=O)O)N
InChI
InChI=1S/C15H11I4NO4/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)/t12-/m0/s1/i4+1,5+1,7+1,8+1,9+1,13+1
InChIKey
XUIIKFGFIJCVMT-DOEZJOBUSA-N
Chemical Structure
2D Structure
2D structure of (2S)-2-amino-3-(4-(4-hydroxy-3,5-diiodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy-3,5-diiodophenyl)propanoic acid
CAS: 1217780-14-7
CID: 46783077
Formula: C15H11I4NO4
MW: 782.83
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight782.83
XLogP32.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass782.7068
Monoisotopic Mass782.7068
Topological Polar Surface Area92.8 Ų
Heavy Atom Count24
Formal Charge0
Complexity420
Isotope Atom Count6
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
CS-O-14503Thyroxine-13C6
HY-18341S2L-Thyroxine-13C6
HY-18341S1-01Thyroxine hydrochloride-13C6
sc-491252β-Hydroxy Thyroxine-13C6
HY-18341S3-01L-Thyroxine-13C6,15N
sc-491000N-Formyl Thyroxine-13C6
467603-01Thyroxine Methyl Ester- 13C6
HY-18341S4L-Thyroxine-13C6-1
sc-479847N-Acetyl L-Thyroxine-13C6
467600-01Thyroxine 4’-O-Sulfate-13C6 discontinued

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