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40371-99-1 molecular structure
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[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(3-cyano-1H-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate

ChemBase ID: 165135
Molecular Formular: C14H16N4O7
Molecular Mass: 352.29944
Monoisotopic Mass: 352.10189887
SMILES and InChIs

SMILES:
n1c(nn(c1)[C@H]1[C@@H]([C@@H]([C@@H](COC(=O)C)O1)OC(=O)C)OC(=O)C)C#N
Canonical SMILES:
N#Cc1ncn(n1)[C@@H]1O[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)COC(=O)C
InChI:
InChI=1S/C14H16N4O7/c1-7(19)22-5-10-12(23-8(2)20)13(24-9(3)21)14(25-10)18-6-16-11(4-15)17-18/h6,10,12-14H,5H2,1-3H3/t10-,12-,13-,14-/m1/s1
InChIKey:
IXMTWJNGXZIMAL-FMKGYKFTSA-N

Cite this record

CBID:165135 http://www.chembase.cn/molecule-165135.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(3-cyano-1H-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(3-cyano-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate
Synonyms
1-(2,3,5-Tri-O-acetyl-β-D-ribofuranosyl)-1H-1,2,4-triazole-3-carbonitrile
3-Cyano-1-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-1,2,4-triazole
CAS Number
40371-99-1
PubChem SID
162259268
PubChem CID
13456801

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C982175 external link Add to cart
PubChem 13456801 external link
Data Source Data ID Price
TRC
C982175 external link Add to cart Please log in.
Data Source Data ID
PubChem 13456801 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.4548199  LogD (pH = 7.4) -0.4548199 
Log P -0.4548199  Molar Refractivity 88.6721 cm3
Polarizability 30.973368 Å3 Polar Surface Area 142.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Dichloromethane expand Show data source
Storage Condition
Refrigerator 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 - C982175 external link
Viramidine (V673000) derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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