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

ChemBase ID: 75709
Molecular Formular: C9H14N4O5
Molecular Mass: 258.23126
Monoisotopic Mass: 258.09641957
SMILES and InChIs

SMILES:
n1([C@H]2O[C@@H](CO)[C@@H]([C@@H]2O)O)c(c(C(=O)N)nc1)N
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-/m0/s1
InChIKey:
RTRQQBHATOEIAF-GIMIYPNGSA-N

Cite this record

CBID:75709 http://www.chembase.cn/molecule-75709.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-4-carboxamide
IUPAC Traditional name
5-amino-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
Synonyms
AICAR
5-Amino-1H-imidazole-4-carboxamide-1-beta-D-ribofuranoside
CAS Number
2627-69-2
MDL Number
MFCD00869751
PubChem SID
162040627
PubChem CID
54285342

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 54285342 external link

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

Physical Property Safety Information Bioassay(PubChem)
Melting Point
214-215°C expand Show data source
Storage Warning
Irritant/Hygroscopic/Store under Argon/Store at -20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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