Home > Compound List > Compound details
126004-13-5 molecular structure
click picture or here to close

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyl-1H-imidazole-4-carbonitrile

ChemBase ID: 168786
Molecular Formular: C11H11N3O4
Molecular Mass: 249.22274
Monoisotopic Mass: 249.07495585
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@H](O[C@H]1n1c(c(nc1)C#N)C#C)CO)O)O
Canonical SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(c1C#C)C#N
InChI:
InChI=1S/C11H11N3O4/c1-2-7-6(3-12)13-5-14(7)11-10(17)9(16)8(4-15)18-11/h1,5,8-11,15-17H,4H2/t8-,9-,10-,11-/m1/s1
InChIKey:
OAMMFSMFVAEFOI-GWOFURMSSA-N

Cite this record

CBID:168786 http://www.chembase.cn/molecule-168786.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyl-1H-imidazole-4-carbonitrile
IUPAC Traditional name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carbonitrile
Synonyms
5-Ethynyl-1-(β-D-ribofuranosyl)-imidazo-4-carbonitrile
CAS Number
126004-13-5
PubChem SID
162262918
PubChem CID
11043123

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E932590 external link Add to cart
PubChem 11043123 external link
Data Source Data ID Price
TRC
E932590 external link Add to cart Please log in.
Data Source Data ID
PubChem 11043123 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.454943  H Acceptors
H Donor LogD (pH = 5.5) -1.3923974 
LogD (pH = 7.4) -1.3923963  Log P -1.3923924 
Molar Refractivity 56.0085 cm3 Polarizability 22.757969 Å3
Polar Surface Area 111.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Brown Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle