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2022-85-7 molecular structure
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5-fluoro-6-imino-1,6-dihydropyrimidin-2-ol

ChemBase ID: 797557
Molecular Formular: C4H4FN3O
Molecular Mass: 129.0924632
Monoisotopic Mass: 129.03383998
SMILES and InChIs

SMILES:
Oc1ncc(F)c(=N)[nH]1
Canonical SMILES:
Oc1ncc(c(=N)[nH]1)F
InChI:
InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
InChIKey:
XRECTZIEBJDKEO-UHFFFAOYSA-N

Cite this record

CBID:797557 http://www.chembase.cn/molecule-797557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-6-imino-1,6-dihydropyrimidin-2-ol
IUPAC Traditional name
fluorocytosine
Synonyms
Fluorocytosine
CAS Number
2022-85-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.4688063  H Acceptors
H Donor LogD (pH = 5.5) -0.03045548 
LogD (pH = 7.4) -1.6386836  Log P 0.28751755 
Molar Refractivity 39.1659 cm3 Polarizability 10.263867 Å3
Polar Surface Area 68.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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