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Molecule
ID:129557
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₁₂H₁₈Na₃O₁₇Sb₂+
Molecular Mass
746.75043
Exact Mass
744.83133696
Charge
1
InChI
InChI=1S/2C6H10O7.3Na.3O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;/h2*2-5,7-8,10H,1H2,(H,12,13);;;;;;;;/q2*-2;3*+1;;;;2*+2/p-2/t2-,3?,4+,5-;2-,3-,4+,5-;;;;;;;;/m11......../s1
InChIKey
RTLKTTNTVTVWPV-UQCYVGCHSA-L
Canonic Smiles
OC[C@H](C1O[Sb](=O)(O[C@H]([C@H]1O)C(=O)[O-])O[Sb]1(=O)O[C@H]([C@@H](CO)O)[C@@H]([C@@H](O1)C(=O)[O-])O)O.[Na+].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[Na+].O=[Sb]1(O[Sb]2(=O)OC([C@H](O)CO)[C@H](O)[C@@H](O2)C(=O)[O-])O[C@@H]([C@H](O)[C@@H](O1)C(=O)[O-])[C@H](O)CO
Calculated Properties
JChem
Acid pKa
2.239392
H Acceptors
15
H Donor
6
LogD (pH = 5.5)
-10.274559
LogD (pH = 7.4)
-11.868253
Log P
-4.5706
Molar Refractivity
97.5946
Polarizability
43.168846
Polar Surface Area
281.93
Rotatable Bonds
8
Lipinski's Rule of Five
false
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Sodium_stibogluconate
PubChem
57479380
Names and Identifiers
IUPAC Traditional name
trisodium (4R,5S,6R)-2-{[(4R,5S)-4-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-oxo-1,3,2-dioxastibinan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-oxo-1,3,2-dioxastibinane-4-carboxylate
IUPAC name
trisodium (4R,5S,6R)-2-{[(4R,5S)-4-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-oxo-1,3,2-dioxastibinan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-oxo-1,3,2-dioxastibinane-4-carboxylate
Synonyms
Sodium stibogluconate
Registration numbers
CAS Number
16037-91-5
CHEMBL
367144
DrugBank ID
DB05630
Chemspider ID
21106382
ATC CODE
P01CB02
QP51AB02
Unique Ingredient Identifier
V083S0159D
PubChem CID
16685683
57479380
Wikipedia Title
Sodium_stibogluconate
KEGG ID
D00582
PubChem SID
162223848
Properties
Pharmacology Properties
Admin Routes
IV only
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POM (UK)
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Sodium_stibogluconate
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