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4-amino-1,2-dihydro(2-13C,1,3-15N2)pyrimidin-2-one
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ChemBase ID:
165332
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Molecular Formular:
C4H5N3O
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Molecular Mass:
114.08147263
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Monoisotopic Mass:
114.04068642
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SMILES and InChIs
SMILES:
[15n]1[13c](=O)[15nH]ccc1N
Canonical SMILES:
Nc1cc[15nH][13c](=O)[15n]1
InChI:
InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)/i4+1,6+1,7+1
InChIKey:
OPTASPLRGRRNAP-XZQGXACKSA-N
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Cite this record
CBID:165332 http://www.chembase.cn/molecule-165332.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-amino-1,2-dihydro(2-13C,1,3-15N2)pyrimidin-2-one
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IUPAC Traditional name
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4-amino(2-13C,1,3-15N2)-1H-pyrimidin-2-one
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Synonyms
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6-Amino-2(1H)-pyrimidinone-13C,15N2
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4-Amino-1H-pyrimidin-2-one-13C,15N2
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4-Amino-2(1H)-pyrimidinone-13C,15N2
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4-Amino-2-hydroxypyrimidine-13C,15N2
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4-Aminouracil-13C,15N2
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Cytosinimine-13C,15N2
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Cytosine-13C,15N2
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CAS Number
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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
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.98449
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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-1.2378829
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LogD (pH = 7.4)
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-1.2385703
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Log P
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-1.2375661
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Molar Refractivity
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27.9485 cm3
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Polarizability
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10.264828 Å3
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Polar Surface Area
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67.48 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent