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2627-69-2 molecular structure
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5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-4-carboxamide

ChemBase ID: 798574
Molecular Formular: C9H14N4O5
Molecular Mass: 258.23126
Monoisotopic Mass: 258.09641957
SMILES and InChIs

SMILES:
n1(cnc(c1N)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(c1N)C(=O)N
InChI:
InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
InChIKey:
RTRQQBHATOEIAF-UUOKFMHZSA-N

Cite this record

CBID:798574 http://www.chembase.cn/molecule-798574.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-4-carboxamide
IUPAC Traditional name
acadesine
Synonyms
5-amino-1-beta-d-ribofuranosyl-1h-imidazole-4-carboxamide
CAS Number
2627-69-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O11588 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O11588 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.449647  H Acceptors
H Donor LogD (pH = 5.5) -2.6328213 
LogD (pH = 7.4) -2.5593672  Log P -2.5583196 
Molar Refractivity 58.2692 cm3 Polarizability 22.46471 Å3
Polar Surface Area 156.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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