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4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-2-one
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ChemBase ID:
106066
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Molecular Formular:
C10H15N3O4
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Molecular Mass:
241.2438
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Monoisotopic Mass:
241.10625598
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SMILES and InChIs
SMILES:
Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1N
Canonical SMILES:
OCC1OC(CC1O)n1cc(C)c(nc1=O)N
InChI:
InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)
InChIKey:
LUCHPKXVUGJYGU-UHFFFAOYSA-N
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Cite this record
CBID:106066 http://www.chembase.cn/molecule-106066.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-2-one
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IUPAC Traditional name
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4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
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Synonyms
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5-METHYL-2'-DEOXYCYTIDINE
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CAS Number
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EC 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.894901
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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-1.5014151
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LogD (pH = 7.4)
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-1.50133
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Log P
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-1.5013287
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Molar Refractivity
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57.3912 cm3
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Polarizability
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22.602726 Å3
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Polar Surface Area
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108.38 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Storage Condition
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Room Temperature (15-30°C)
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Show
data source
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RTECS
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HA3860000
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Show
data source
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MSDS Link
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PATENTS
PATENTS
PubChem Patent
Google Patent