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67410-64-4 molecular structure
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2-amino-4H,8H-imidazo[1,2-a][1,3,5]triazin-4-one

ChemBase ID: 160923
Molecular Formular: C5H5N5O
Molecular Mass: 151.1261
Monoisotopic Mass: 151.04940981
SMILES and InChIs

SMILES:
n1c(nc2n(c1=O)cc[nH]2)N
Canonical SMILES:
Nc1nc(=O)n2c(n1)[nH]cc2
InChI:
InChI=1S/C5H5N5O/c6-3-8-4-7-1-2-10(4)5(11)9-3/h1-2H,(H3,6,7,8,9,11)
InChIKey:
KSTJOICDZAFYTD-UHFFFAOYSA-N

Cite this record

CBID:160923 http://www.chembase.cn/molecule-160923.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4H,8H-imidazo[1,2-a][1,3,5]triazin-4-one
IUPAC Traditional name
2-amino-8H-imidazo[1,2-a][1,3,5]triazin-4-one
Synonyms
2-Amino-imidazo[1,2-a]-1,3,5-triazin-4(3H)-one
Aminoimidazotriazinone I
5-Aza-7-deazaguanine
CAS Number
67410-64-4
PubChem SID
162255058
PubChem CID
13465984

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A796900 external link Add to cart
PubChem 13465984 external link
Data Source Data ID Price
TRC
A796900 external link Add to cart Please log in.
Data Source Data ID
PubChem 13465984 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.8072405  H Acceptors
H Donor LogD (pH = 5.5) -1.0453622 
LogD (pH = 7.4) -1.0450423  Log P -1.0450367 
Molar Refractivity 35.9661 cm3 Polarizability 13.309339 Å3
Polar Surface Area 83.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A796900 external link
A nitrogenous base able to be used to construct modified nucleosides having antiviral properties

REFERENCES

REFERENCES

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  • • Kim, S., et al.: J. Med. Chem., 21, 883 (1978)
  • • Dukhan, D., et al.: Nucleosides, Nucleotides & Nucleic Acids, 24, 671 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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