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(2R,3R,4S,5R,6S)-2-methyl-6-(2-nitrophenoxy)oxane-3,4,5-triol
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ChemBase ID:
5921
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Molecular Formular:
C12H15NO7
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Molecular Mass:
285.25
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Monoisotopic Mass:
285.08485183
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SMILES and InChIs
SMILES:
c1(ccccc1[N+](=O)[O-])O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O1
Canonical SMILES:
O[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)Oc1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12+/m1/s1
InChIKey:
SWRPIVXPHLYETN-BVWHHUJWSA-N
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Cite this record
CBID:5921 http://www.chembase.cn/molecule-5921.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3R,4S,5R,6S)-2-methyl-6-(2-nitrophenoxy)oxane-3,4,5-triol
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IUPAC Traditional name
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Synonyms
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ORTHONITROPHENYL-BETA-D-FUCOPYRANOSIDE
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o-NITROPHENYL β-D-FUCOPYRANOSIDE
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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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
ALOGPS 2.1
Acid pKa
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12.213513
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H Acceptors
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7
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H Donor
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3
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LogD (pH = 5.5)
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0.38850647
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LogD (pH = 7.4)
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0.3884999
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Log P
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0.38850656
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Molar Refractivity
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65.9643 cm3
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Polarizability
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25.954567 Å3
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Polar Surface Area
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124.97 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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Log P
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0.18
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LOG S
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-1.26
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Solubility (Water)
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1.57e+01 g/l
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
MP Biomedicals
DrugBank
PATENTS
PATENTS
PubChem Patent
Google Patent