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16037-91-5 molecular structure
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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

ChemBase ID: 129557
Molecular Formular: C12H18Na3O17Sb2+
Molecular Mass: 746.75043
Monoisotopic Mass: 744.83133696
SMILES and InChIs

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
Canonical 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+]
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

Cite this record

CBID:129557 http://www.chembase.cn/molecule-129557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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
Synonyms
Sodium stibogluconate
CAS Number
16037-91-5
PubChem SID
162223848
PubChem CID
16685683
57479380
ATC CODE
QP51AB02
P01CB02
CHEMBL
367144
Chemspider ID
21106382
DrugBank ID
DB05630
KEGG ID
D00582
Unique Ingredient Identifier
V083S0159D
Wikipedia Title
Sodium_stibogluconate

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.239392  H Acceptors 15 
H Donor LogD (pH = 5.5) -10.274559 
LogD (pH = 7.4) -11.868253  Log P -4.5706 
Molar Refractivity 97.5946 cm3 Polarizability 43.168846 Å3
Polar Surface Area 281.93 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
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DETAILS

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