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6-amino-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
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ChemBase ID:
15186
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Molecular Formular:
C5H5N3O3
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Molecular Mass:
155.1115
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Monoisotopic Mass:
155.03309104
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SMILES and InChIs
SMILES:
c1(c([nH]c(=O)[nH]c1=O)N)C=O
Canonical SMILES:
O=Cc1c(N)[nH]c(=O)[nH]c1=O
InChI:
InChI=1S/C5H5N3O3/c6-3-2(1-9)4(10)8-5(11)7-3/h1H,(H4,6,7,8,10,11)
InChIKey:
ATJXOYWILMXBMV-UHFFFAOYSA-N
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Cite this record
CBID:15186 http://www.chembase.cn/molecule-15186.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-amino-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
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IUPAC Traditional name
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4-amino-2,6-dioxo-1,3-dihydropyrimidine-5-carbaldehyde
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Synonyms
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6-Amino-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidine-5-carbaldehyde
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6-amino-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
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CAS Number
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MDL Number
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MFCD20502502
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MFCD06011085
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.114152
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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-1.9279679
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LogD (pH = 7.4)
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-1.9360754
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Log P
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-1.9278635
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Molar Refractivity
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44.0542 cm3
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Polarizability
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12.828816 Å3
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Polar Surface Area
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101.29 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent