-
N-{2-[(4-aminophenyl)sulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}acetamide
-
ChemBase ID:
132039
-
Molecular Formular:
C14H20N2O5S
-
Molecular Mass:
328.384
-
Monoisotopic Mass:
328.10929275
-
SMILES and InChIs
SMILES:
CC(=O)NC1C(C(C(OC1Sc1ccc(cc1)N)CO)O)O
Canonical SMILES:
OCC1OC(Sc2ccc(cc2)N)C(C(C1O)O)NC(=O)C
InChI:
InChI=1S/C14H20N2O5S/c1-7(18)16-11-13(20)12(19)10(6-17)21-14(11)22-9-4-2-8(15)3-5-9/h2-5,10-14,17,19-20H,6,15H2,1H3,(H,16,18)
InChIKey:
ANBWXTIHKUPBBK-UHFFFAOYSA-N
-
Cite this record
CBID:132039 http://www.chembase.cn/molecule-132039.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-{2-[(4-aminophenyl)sulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}acetamide
|
|
|
IUPAC Traditional name
|
N-{2-[(4-aminophenyl)sulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}acetamide
|
|
|
Synonyms
|
p-Aminophenyl-2-acetamido-2-deoxy-β-D-thioglucopyranoside
|
4-Aminophenyl N-acetyl-β-D-thioglucosaminide
|
|
|
CAS Number
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
12.570861
|
H Acceptors
|
6
|
H Donor
|
5
|
LogD (pH = 5.5)
|
-1.3334686
|
LogD (pH = 7.4)
|
-1.3177067
|
Log P
|
-1.3174992
|
Molar Refractivity
|
82.5217 cm3
|
Polarizability
|
32.369766 Å3
|
Polar Surface Area
|
125.04 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
German water hazard class
|
3
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent