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N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide
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ChemBase ID:
133771
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Molecular Formular:
C14H18N2O8
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Molecular Mass:
342.30132
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Monoisotopic Mass:
342.10631555
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SMILES and InChIs
SMILES:
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1Oc1ccc(cc1)[N+](=O)[O-])CO)O)O
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[C@@H]([C@H]([C@H]1O)O)NC(=O)C
InChI:
InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13-,14-/m1/s1
InChIKey:
OMRLTNCLYHKQCK-RKQHYHRCSA-N
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Cite this record
CBID:133771 http://www.chembase.cn/molecule-133771.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide
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IUPAC Traditional name
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N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide
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Synonyms
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4-Nitrophenyl 2-acetamido-2-deoxy-β-D-galactopyranoside
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p-Nitrophenyl N-acetyl-β-D-galactosaminide
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4-Nitrophenyl N-acetyl-β-D-galactosaminide
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GalNAc1-β-PNP
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p-Nitrophenyl β-D-N-Acetylgalactosaminide
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p-Nitrophenyl-N-acetyl-β-D-galactosaminide
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p-Nitrophenyl-β-N-acetylgalactosaminide
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p-Nitrophenyl 2-Acetamido-2-deoxy-β-D-galactopyranoside
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CAS Number
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EC Number
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MDL Number
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Beilstein 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
Acid pKa
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11.628232
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H Acceptors
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8
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H Donor
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4
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LogD (pH = 5.5)
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-0.94643915
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LogD (pH = 7.4)
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-0.9464615
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Log P
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-0.9464386
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Molar Refractivity
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78.6093 cm3
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Polarizability
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30.910494 Å3
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Polar Surface Area
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154.07 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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true
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PATENTS
PATENTS
PubChem Patent
Google Patent