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(2S,4S,5S)-2-{[(3S,4R,6S)-6-[(4-aminophenyl)sulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
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ChemBase ID:
160425
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Molecular Formular:
C18H27NO10S
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Molecular Mass:
449.47268
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Monoisotopic Mass:
449.13556707
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SMILES and InChIs
SMILES:
[C@@H]1([C@@H](C([C@@H](OC1CO)O[C@H]1[C@@H](C([C@@H](OC1CO)Sc1ccc(cc1)N)O)O)O)O)O
Canonical SMILES:
OCC1O[C@@H](Sc2ccc(cc2)N)C([C@H]([C@@H]1O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O)O
InChI:
InChI=1S/C18H27NO10S/c19-7-1-3-8(4-2-7)30-18-15(26)13(24)16(10(6-21)28-18)29-17-14(25)12(23)11(22)9(5-20)27-17/h1-4,9-18,20-26H,5-6,19H2/t9?,10?,11-,12+,13-,14?,15?,16-,17+,18+/m1/s1
InChIKey:
RIQWCPMDWZXHSW-HALRCSOBSA-N
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Cite this record
CBID:160425 http://www.chembase.cn/molecule-160425.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4S,5S)-2-{[(3S,4R,6S)-6-[(4-aminophenyl)sulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
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IUPAC Traditional name
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(2S,4S,5S)-2-{[(3S,4R,6S)-6-[(4-aminophenyl)sulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
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Synonyms
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4-Aminophenyl 4-O-β-D-Glucopyranosyl-1-thio-β-D-glucopyranoside
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APTC
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4-Aminophenyl 1-Thio-β-D-cellobioside
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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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12.059008
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H Acceptors
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11
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H Donor
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8
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LogD (pH = 5.5)
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-2.8168883
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LogD (pH = 7.4)
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-2.800522
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Log P
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-2.8002996
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Molar Refractivity
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103.8337 cm3
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Polarizability
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41.86322 Å3
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Polar Surface Area
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195.32 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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false
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DETAILS
DETAILS
TRC
Toronto Research Chemicals -
A626960
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Shown to be a functional affinity ligand for the separation of exo-(cellobiohydrolasees) and endo-(endoglucanases) acting cellulases. |
PATENTS
PATENTS
PubChem Patent
Google Patent