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methyl (2S,4S,5R,6R)-5-amino-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
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ChemBase ID:
174018
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Molecular Formular:
C11H21NO8
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Molecular Mass:
295.28634
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Monoisotopic Mass:
295.12671664
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SMILES and InChIs
SMILES:
C1[C@](O[C@H]([C@@H]([C@@H]1O)N)[C@@H]([C@@H](CO)O)O)(C(=O)OC)OC
Canonical SMILES:
OC[C@H]([C@H]([C@@H]1O[C@@](OC)(C[C@H]([C@H]1N)O)C(=O)OC)O)O
InChI:
InChI=1S/C11H21NO8/c1-18-10(17)11(19-2)3-5(14)7(12)9(20-11)8(16)6(15)4-13/h5-9,13-16H,3-4,12H2,1-2H3/t5-,6+,7+,8+,9+,11-/m0/s1
InChIKey:
FAXUBNUGEDSQNU-PFQGKNLYSA-N
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Cite this record
CBID:174018 http://www.chembase.cn/molecule-174018.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (2S,4S,5R,6R)-5-amino-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
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IUPAC Traditional name
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methyl (2S,4S,5R,6R)-5-amino-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
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Synonyms
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Neuraminic Acid β-Methylglycoside Methyl Ester
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Methyl 5-Amino-3,5-dideoxy-D-glycero-β-D-galacto-2-nonulopyranosidonic Acid Methyl Ester
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2-O-Methyl β-Neuraminic Acid Methyl Ester
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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
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.881074
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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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-5.3339195
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LogD (pH = 7.4)
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-3.766551
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Log P
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-2.5937636
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Molar Refractivity
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63.8579 cm3
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Polarizability
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26.71254 Å3
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Polar Surface Area
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151.7 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent