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{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid
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ChemBase ID:
131800
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Molecular Formular:
C9H14N3O7P
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Molecular Mass:
307.197121
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Monoisotopic Mass:
307.05693643
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SMILES and InChIs
SMILES:
c1cn(c(=O)nc1N)C1CC(C(O1)CO)OP(=O)(O)O
Canonical SMILES:
OCC1OC(CC1OP(=O)(O)O)n1ccc(nc1=O)N
InChI:
InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(6(4-13)18-8)19-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)
InChIKey:
FVSAHFFHPOLBLL-UHFFFAOYSA-N
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Cite this record
CBID:131800 http://www.chembase.cn/molecule-131800.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid
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IUPAC Traditional name
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[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid
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Synonyms
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2′-Deoxycytidine 3′-monophosphate
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CAS Number
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MDL 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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1.1573411
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H Acceptors
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8
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H Donor
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4
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LogD (pH = 5.5)
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-4.485237
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LogD (pH = 7.4)
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-5.6634254
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Log P
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-2.3395295
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Molar Refractivity
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63.907 cm3
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Polarizability
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25.347824 Å3
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Polar Surface Area
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154.91 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
German water hazard class
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3
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Show
data source
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Storage Temperature
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-20°C
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent