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162254805 molecular structure
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dibenzyl [(2R,4R,5S)-5-({[bis(benzyloxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

ChemBase ID: 160670
Molecular Formular: C34H38O11P2
Molecular Mass: 684.606442
Monoisotopic Mass: 684.1889353
SMILES and InChIs

SMILES:
[C@@H]1(C([C@H](O[C@H]1COP(=O)(OCc1ccccc1)OCc1ccccc1)COP(=O)(OCc1ccccc1)OCc1ccccc1)O)O
Canonical SMILES:
OC1[C@@H](COP(=O)(OCc2ccccc2)OCc2ccccc2)O[C@H]([C@H]1O)COP(=O)(OCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C34H38O11P2/c35-33-31(25-43-46(37,39-21-27-13-5-1-6-14-27)40-22-28-15-7-2-8-16-28)45-32(34(33)36)26-44-47(38,41-23-29-17-9-3-10-18-29)42-24-30-19-11-4-12-20-30/h1-20,31-36H,21-26H2/t31-,32+,33-,34?/m0/s1
InChIKey:
WDFLDGLHRHVJCE-UYHYCKRPSA-N

Cite this record

CBID:160670 http://www.chembase.cn/molecule-160670.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dibenzyl [(2R,4R,5S)-5-({[bis(benzyloxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
IUPAC Traditional name
dibenzyl [(2R,4R,5S)-5-{[(dibenzyloxyphosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]methyl phosphate
Synonyms
2,5-Anhydro-D-glucitol-1,6-bis-(dibenzylphosphate)
PubChem SID
162254805
PubChem CID
57369140

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A648015 external link Add to cart
PubChem 57369140 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 57369140 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.764022  H Acceptors
H Donor LogD (pH = 5.5) 5.594288 
LogD (pH = 7.4) 5.594286  Log P 5.594288 
Molar Refractivity 173.0189 cm3 Polarizability 69.50421 Å3
Polar Surface Area 139.21 Å2 Rotatable Bonds 18 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Syrup expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Koerner Jr., T.A.W. et al.: JBC 249(18)
  • • 5749-5754 (18)
  • • Reitz, A.B. et al.: Tetrahedron Letters, 26(18)
  • • 3915-3918 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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