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35908-14-6 molecular structure
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5-amino-1-{2,7-dihydroxy-2-oxo-hexahydro-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-6-yl}-1H-imidazole-4-carboxamide

ChemBase ID: 131120
Molecular Formular: C9H13N4O7P
Molecular Mass: 320.195881
Monoisotopic Mass: 320.05218541
SMILES and InChIs

SMILES:
c1nc(c(n1C1C(C2C(O1)COP(=O)(O2)O)O)N)C(=O)N
Canonical SMILES:
OC1C2OP(=O)(O)OCC2OC1n1cnc(c1N)C(=O)N
InChI:
InChI=1S/C9H13N4O7P/c10-7-4(8(11)15)12-2-13(7)9-5(14)6-3(19-9)1-18-21(16,17)20-6/h2-3,5-6,9,14H,1,10H2,(H2,11,15)(H,16,17)
InChIKey:
QQDWJBYNAORJHB-UHFFFAOYSA-N

Cite this record

CBID:131120 http://www.chembase.cn/molecule-131120.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-1-{2,7-dihydroxy-2-oxo-hexahydro-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-6-yl}-1H-imidazole-4-carboxamide
IUPAC Traditional name
5-amino-1-{2,7-dihydroxy-2-oxo-tetrahydro-4H-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-6-yl}imidazole-4-carboxamide
Synonyms
AICAR 3′:5′-monophosphate
N1-(β-D-3′:5′-Monophosphoribofuranosyl)-5-aminoimidazole-4-carboxamide
5-Aminoimidazole-4-carboxamide-1-β-D-ribofuranosyl 3′:5′-cyclic-monophosphate,
CAS Number
35908-14-6
EC Number
252-787-7
MDL Number
MFCD00057115
PubChem SID
162225398
PubChem CID
340730

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 340730 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8322592  H Acceptors
H Donor LogD (pH = 5.5) -4.116121 
LogD (pH = 7.4) -4.1610184  Log P -3.7089765 
Molar Refractivity 65.3631 cm3 Polarizability 25.874771 Å3
Polar Surface Area 172.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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