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2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
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ChemBase ID:
312807
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Molecular Formular:
C10H13N5O5
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Molecular Mass:
283.24072
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Monoisotopic Mass:
283.09166854
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SMILES and InChIs
SMILES:
c12n([C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO)cnc1c(=O)[nH]c(n2)N
Canonical SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O
InChI:
InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
InChIKey:
NYHBQMYGNKIUIF-UUOKFMHZSA-N
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Cite this record
CBID:312807 http://www.chembase.cn/molecule-312807.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
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IUPAC Traditional name
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Synonyms
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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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10.155725
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H Acceptors
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8
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H Donor
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5
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LogD (pH = 5.5)
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-2.7063062
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LogD (pH = 7.4)
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-2.7068908
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Log P
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-2.7062182
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Molar Refractivity
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64.6211 cm3
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Polarizability
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24.328236 Å3
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Polar Surface Area
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155.22 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
Pharmacology Properties
Product Information
Bioassay(PubChem)
Target
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Others
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Show
data source
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Salt Data
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Free base
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent