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(2R,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
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ChemBase ID:
128502
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Molecular Formular:
C11H19NO9
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Molecular Mass:
309.26986
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Monoisotopic Mass:
309.10598119
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SMILES and InChIs
SMILES:
OC(=O)[C@@]1(O)C[C@H](O)[C@@H](NC(=O)C)[C@@H](O1)[C@H](O)[C@H](O)CO
Canonical SMILES:
OC[C@H]([C@H]([C@@H]1O[C@](O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
InChI:
InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1
InChIKey:
SQVRNKJHWKZAKO-YRMXFSIDSA-N
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Cite this record
CBID:128502 http://www.chembase.cn/molecule-128502.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
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IUPAC Traditional name
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Synonyms
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CAS Number
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CHEBI ID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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2.9967961
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H Acceptors
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9
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H Donor
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7
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LogD (pH = 5.5)
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-6.0295753
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LogD (pH = 7.4)
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-7.0390115
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Log P
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-3.5639374
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Molar Refractivity
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63.7814 cm3
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Polarizability
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26.256002 Å3
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Polar Surface Area
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176.78 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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White crystalline powder
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Show
data source
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Melting Point
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186 °C (decomposes)
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Show
data source
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent