Ethyl 3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-beta-D-thioglucopyranoside
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Basic information
- CAS
99409-32-2- Standard SMILES
CCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N1C(=O)c2ccccc2C1=O- InChIKey
ZGCHNHSVSFNZPW-UGVAJALESA-N- Molecular formula
- C22H25NO9S
- Average molar mass
- 479.5 g/mol
- Monoisotopic mass
- 479.12500255
Names & identifiers
- Preferred name
- Ethyl 3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-beta-D-thioglucopyranoside
- IUPAC
- [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyloxan-2-yl]methyl acetate
- English name
- Ethyl 3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-b-D-thioglucopyranoside
- Molecular formula
- C22H25NO9S
- Molecular weight
- 479.5
Names & synonyms
99409-32-2Ethyl 3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-beta-D-thioglucopyranosideMFCD15144989[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyloxan-2-yl]methyl acetateb-D-Glucopyranoside, ethyl2-deoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-1-thio-,3,4,6-triacetateC22H25NO9SEthyl 3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-|A-D-thioglucopyranosideEthyl 3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-b-D-thioglucopyranosideSCHEMBL2059223CHEMBL3895482AC7496AKOS030528191
Show more names
ZGCHNHSVSFNZPW-UGVAJALESA-NEthyl 3,4,6-Tri-O-acetyl-2-deoxy-2-phthalimido-β-D-thioglucopyranosideethyl 2,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-1-thio-β-DglucopyranosideEthyl 2,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-1-thio-β-D-glucopyranosideEthyl 3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-1-thio-β-D-glucopyranosideEthyl 3,4,6-tri-O-Acetyl-2-deoxy-2-phthalimido-β-D-thioglucopyranoside, 98%
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 151 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 10
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 779
Physicochemical properties
- Melting point
- 116 °C · 116 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
- Boiling point
- 593.6 · 593.6±50.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- -2.52 · -2.52±0.20(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 271 · P271-P280
- HS Code
- 2938909090 · 2938909090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2938909090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P271-P280
Chemistry & industry
Applications
UsesEthyl 3,4,6-tri-O-Acetyl-2-deoxy-2-phthalimido-β-D-thioglucopyranoside is a reactant in the synthesis of Me 2-amino-2-deoxy-α-D-glucopyranoside 6-phosphate, Me 2-amino-2-deoxy-β-D-glucopyranoside 6-phosphate as cell wall inhibitors of Mycobacterium tuberculosis GlmM and GlmU.
Related reactions
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Compound notes
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