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[(2R,3R,4R,5R,6R)-3,4-bis(acetyloxy)-5-azido-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
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ChemBase ID:
178914
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Molecular Formular:
C18H20N4O10
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Molecular Mass:
452.3722
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Monoisotopic Mass:
452.11794286
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SMILES and InChIs
SMILES:
[C@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)C)Oc1ccc(cc1)[N+](=O)[O-])N=[N+]=[N-])OC(=O)C)OC(=O)C
Canonical SMILES:
[N-]=[N+]=N[C@@H]1[C@@H](Oc2ccc(cc2)[N+](=O)[O-])O[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)COC(=O)C
InChI:
InChI=1S/C18H20N4O10/c1-9(23)28-8-14-16(29-10(2)24)17(30-11(3)25)15(20-21-19)18(32-14)31-13-6-4-12(5-7-13)22(26)27/h4-7,14-18H,8H2,1-3H3/t14-,15-,16+,17-,18+/m1/s1
InChIKey:
QDEIGUDBEORJET-SFFUCWETSA-N
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Cite this record
CBID:178914 http://www.chembase.cn/molecule-178914.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(2R,3R,4R,5R,6R)-3,4-bis(acetyloxy)-5-azido-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
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IUPAC Traditional name
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[(2R,3R,4R,5R,6R)-3,4-bis(acetyloxy)-5-azido-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
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Synonyms
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4-Nitrophenyl 2-Azido-2-deoxy-α-D-galactopyranoside 3,4,6-Triacetate
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3,4,6-Tri-O-acetyl-p-Nitrophenyl 2-Azido-2-deoxy-α-D-galactopyranoside
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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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12.56027
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H Acceptors
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9
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H Donor
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0
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LogD (pH = 5.5)
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1.3712716
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LogD (pH = 7.4)
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1.3712686
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Log P
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1.4853172
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Molar Refractivity
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101.255 cm3
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Polarizability
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39.91428 Å3
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Polar Surface Area
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172.61 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent