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208589-93-9 molecular structure
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sodium (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(propan-2-ylsulfanyl)oxane-2-carboxylate

ChemBase ID: 154051
Molecular Formular: C9H15NaO6S
Molecular Mass: 274.26657
Monoisotopic Mass: 274.04870348
SMILES and InChIs

SMILES:
CC(C)SC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O[Na])O)O)O
Canonical SMILES:
[Na]OC(=O)[C@H]1OC(SC(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C9H16O6S.Na/c1-3(2)16-9-6(12)4(10)5(11)7(15-9)8(13)14;/h3-7,9-12H,1-2H3,(H,13,14);/q;+1/p-1/t4-,5-,6+,7-,9?;/m0./s1
InChIKey:
KBUAMHFDNNUCET-JYYOLFTLSA-M

Cite this record

CBID:154051 http://www.chembase.cn/molecule-154051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(propan-2-ylsulfanyl)oxane-2-carboxylate
IUPAC Traditional name
sodium (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(isopropylsulfanyl)oxane-2-carboxylate
Synonyms
IPTGlcA · Na
Isopropyl β-D-thioglucuronic acid sodium salt
Isopropyl 1-thio-β-D-glucuronide sodium salt
Isopropyl β-D-thioglucuronic acid 钠盐
Isopropyl 1-thio-β-D-glucuronide 钠盐
CAS Number
208589-93-9
PubChem SID
162248190
PubChem CID
71311782

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
42897 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311782 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.421188  H Acceptors
H Donor LogD (pH = 5.5) -0.6377001 
LogD (pH = 7.4) -0.63770413  Log P -0.6377 
Molar Refractivity 55.0004 cm3 Polarizability 24.833408 Å3
Polar Surface Area 96.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]/D -88.0±3.0°, c = 1 in H2O expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97.0% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C9H15NaO6S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 42897 external link
Application
Isopropyl β-D-thioglucuronic acid (Isopropyl 1-thio-β-D-glucuronide) is closely related to the lac operon inducer, isopropyl 1-thio-β-D-glalactoside. Isopropyl β-D-thioglucuronic acid is used to induce β-D-glucosidase(s) for detection of bacteriophage via chromogenic assays.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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