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936945-09-4 molecular structure
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1-[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]oxolan-2-yl]-3-(ethoxycarbonyl)-1λ5-pyridin-1-ylium trifluoromethanesulfonate

ChemBase ID: 168241
Molecular Formular: C20H24F3NO12S
Molecular Mass: 559.4642696
Monoisotopic Mass: 559.09713087
SMILES and InChIs

SMILES:
[C@@H]1([C@H]([C@@H](O[C@@H]1COC(=O)C)[n+]1cc(ccc1)C(=O)OCC)OC(=O)C)OC(=O)C.C(F)(F)(F)S(=O)(=O)[O-]
Canonical SMILES:
FC(S(=O)(=O)[O-])(F)F.CCOC(=O)c1ccc[n+](c1)[C@@H]1O[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)COC(=O)C
InChI:
InChI=1S/C19H24NO9.CHF3O3S/c1-5-25-19(24)14-7-6-8-20(9-14)18-17(28-13(4)23)16(27-12(3)22)15(29-18)10-26-11(2)21;2-1(3,4)8(5,6)7/h6-9,15-18H,5,10H2,1-4H3;(H,5,6,7)/q+1;/p-1/t15-,16-,17-,18-;/m1./s1
InChIKey:
NBGMPVWBWQHMLI-URRBJENISA-M

Cite this record

CBID:168241 http://www.chembase.cn/molecule-168241.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]oxolan-2-yl]-3-(ethoxycarbonyl)-1λ5-pyridin-1-ylium trifluoromethanesulfonate
IUPAC Traditional name
1-[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]oxolan-2-yl]-3-(ethoxycarbonyl)-1λ5-pyridin-1-ylium triflate
Synonyms
3-(Ethoxycarbonyl)-1-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-pyridinium Triflate
CAS Number
936945-09-4
PubChem SID
162262373
PubChem CID
71316468

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E890590 external link Add to cart
PubChem 71316468 external link
Data Source Data ID Price
TRC
E890590 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316468 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.052959  H Acceptors
H Donor LogD (pH = 5.5) -3.287761 
LogD (pH = 7.4) -3.287761  Log P -3.287761 
Molar Refractivity 95.9845 cm3 Polarizability 38.66907 Å3
Polar Surface Area 118.31 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Light Yellow Liquid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E890590 external link
Used in the synthesis of Nicotinamide Ribose (N407770) and its derivatives.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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