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ChemBase ID:
132823
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Molecular Formular:
C9H14N3NaO8P
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Molecular Mass:
346.186291
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Monoisotopic Mass:
346.04162033
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SMILES and InChIs
SMILES:
c1cn(c(=O)nc1N)C1C(C(C(O1)COP(=O)(O)O)O)O.[Na]
Canonical SMILES:
OC1C(O)C(OC1n1ccc(nc1=O)N)COP(=O)(O)O.[Na]
InChI:
InChI=1S/C9H14N3O8P.Na/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18);
InChIKey:
ZRWPTARDKZMNQK-UHFFFAOYSA-N
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Cite this record
CBID:132823 http://www.chembase.cn/molecule-132823.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
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Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
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Acid pKa
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1.2485515
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H Acceptors
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9
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H Donor
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5
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LogD (pH = 5.5)
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-5.362575
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LogD (pH = 7.4)
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-6.4509172
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Log P
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-3.1546948
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Molar Refractivity
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65.4177 cm3
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Polarizability
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26.073345 Å3
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Polar Surface Area
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175.14 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
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent
