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63423-94-9 molecular structure
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[(2S,3S,4S,5S)-3,4-bis(acetyloxy)-5-{4,6-dichloro-1H-imidazo[4,5-c]pyridin-1-yl}oxolan-2-yl]methyl acetate

ChemBase ID: 178864
Molecular Formular: C17H17Cl2N3O7
Molecular Mass: 446.23878
Monoisotopic Mass: 445.04435526
SMILES and InChIs

SMILES:
n1c(cc2c(c1Cl)ncn2[C@@H]1[C@H]([C@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)Cl
Canonical SMILES:
CC(=O)O[C@H]1[C@@H](OC(=O)C)[C@@H](O[C@@H]1n1cnc2c1cc(Cl)nc2Cl)COC(=O)C
InChI:
InChI=1S/C17H17Cl2N3O7/c1-7(23)26-5-11-14(27-8(2)24)15(28-9(3)25)17(29-11)22-6-20-13-10(22)4-12(18)21-16(13)19/h4,6,11,14-15,17H,5H2,1-3H3/t11-,14-,15-,17-/m0/s1
InChIKey:
QUGRSJQZWTYDHN-SIUGBPQLSA-N

Cite this record

CBID:178864 http://www.chembase.cn/molecule-178864.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2S,3S,4S,5S)-3,4-bis(acetyloxy)-5-{4,6-dichloro-1H-imidazo[4,5-c]pyridin-1-yl}oxolan-2-yl]methyl acetate
IUPAC Traditional name
[(2S,3S,4S,5S)-3,4-bis(acetyloxy)-5-{4,6-dichloroimidazo[4,5-c]pyridin-1-yl}oxolan-2-yl]methyl acetate
Synonyms
4,6-Dichloro-1-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-1H-imidazo[4,5-c]pyridine
1-(2,3,5-Tri-O-acetyl-β-D-ribofuranosyl)-4,6-dichloroimidazo[4,5-c]pyridine
CAS Number
63423-94-9
PubChem SID
164234774
PubChem CID
71752665

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T767013 external link Add to cart
PubChem 71752665 external link
Data Source Data ID Price
TRC
T767013 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752665 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4532028  LogD (pH = 7.4) 1.4536941 
Log P 1.4537004  Molar Refractivity 98.5946 cm3
Polarizability 40.444412 Å3 Polar Surface Area 118.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
239-242°C 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 - T767013 external link
1-(2,3,5-Tri-O-acetyl-β-D-ribofuranosyl)-4,6-dichloroimidazo[4,5-c]pyridine is an intermediate of 3-Deazaadenosine (D200875).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hotzel, I., et al.: Virus Res., 69, 47 (2000)
  • • Vittori, S., et al.: J. Med. Chem., 43, 250 (2000)
  • • Salvatori, D., et al.: Comp. Immunol. Microb., 24, 113 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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