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162214423 molecular structure
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2-amino-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

ChemBase ID: 120070
Molecular Formular: C5H5N3O3
Molecular Mass: 155.1115
Monoisotopic Mass: 155.03309104
SMILES and InChIs

SMILES:
c1(c(=O)[nH]c(nc1)N)C(=O)O
Canonical SMILES:
Nc1ncc(c(=O)[nH]1)C(=O)O
InChI:
InChI=1S/C5H5N3O3/c6-5-7-1-2(4(10)11)3(9)8-5/h1H,(H,10,11)(H3,6,7,8,9)
InChIKey:
GBADBFAXAWZGHM-UHFFFAOYSA-N

Cite this record

CBID:120070 http://www.chembase.cn/molecule-120070.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
IUPAC Traditional name
2-amino-4-oxo-3H-pyrimidine-5-carboxylic acid
Synonyms
2-amino-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
PubChem SID
162214423
PubChem CID
22281805

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22281805 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6874542  H Acceptors
H Donor LogD (pH = 5.5) -3.1355386 
LogD (pH = 7.4) -4.555435  Log P -1.6946799 
Molar Refractivity 34.2228 cm3 Polarizability 12.790401 Å3
Polar Surface Area 104.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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