Home > Compound List > Compound details
50924-49-7 molecular structure
click picture or here to close

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

ChemBase ID: 798296
Molecular Formular: C9H13N3O6
Molecular Mass: 259.21602
Monoisotopic Mass: 259.08043515
SMILES and InChIs

SMILES:
n1(cnc(c1O)C(=O)N)[C@@H]1O[C@H](CO)[C@H]([C@H]1O)O
Canonical SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(c1O)C(=O)N
InChI:
InChI=1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/t3-,5-,6-,9-/m1/s1
InChIKey:
HZQDCMWJEBCWBR-UUOKFMHZSA-N

Cite this record

CBID:798296 http://www.chembase.cn/molecule-798296.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-hydroxy-1H-imidazole-4-carboxamide
IUPAC Traditional name
bredinin
Synonyms
5-hydroxy-1-beta-d-ribofuranosyl-1h-imidazole-4-carboxamide
CAS Number
50924-49-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10824 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10824 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.18472  H Acceptors
H Donor LogD (pH = 5.5) -2.0345786 
LogD (pH = 7.4) -2.09765  Log P -2.032959 
Molar Refractivity 55.5497 cm3 Polarizability 21.993095 Å3
Polar Surface Area 151.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95% 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