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sodium (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate hydrate
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ChemBase ID:
157228
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Molecular Formular:
C15H12I4NNaO5
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Molecular Mass:
816.86713
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Monoisotopic Mass:
816.67920877
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SMILES and InChIs
SMILES:
c1c(cc(c(c1I)Oc1cc(c(c(c1)I)O)I)I)C[C@@H](C(=O)[O-])N.O.[Na+]
Canonical SMILES:
[O-]C(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)N.O.[Na+]
InChI:
InChI=1S/C15H11I4NO4.Na.H2O/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);;1H2/q;+1;/p-1/t12-;;/m0../s1
InChIKey:
ANMYAHDLKVNJJO-LTCKWSDVSA-M
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Cite this record
CBID:157228 http://www.chembase.cn/molecule-157228.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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sodium (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate hydrate
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IUPAC Traditional name
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sodium levothyroxine(1-) hydrate
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Synonyms
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3,3′,5,5′-Tetraiodo-L-thyronine monosodium salt hydrate
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Sodium O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine hydrate
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Levothyroxine sodium hydrate
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3,3′,5,5′-四碘代-L-甲状腺原氨酸 单钠盐 水合物
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O-(4-羟基-3,5-二碘代苯基)-3,5-二碘代-L-酪氨酸钠 水合物
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左旋甲状腺素钠 水合物
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CAS Number
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EC Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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0.27336746
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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3.722463
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LogD (pH = 7.4)
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3.4409168
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Log P
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3.727307
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Molar Refractivity
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137.6251 cm3
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Polarizability
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50.34098 Å3
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Polar Surface Area
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95.61 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
32995
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Legal Information PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH |
PATENTS
PATENTS
PubChem Patent
Google Patent