-
[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-azido-5-acetamidooxan-2-yl]methyl acetate
-
ChemBase ID:
140501
-
Molecular Formular:
C14H20N4O8
-
Molecular Mass:
372.3306
-
Monoisotopic Mass:
372.12811362
-
SMILES and InChIs
SMILES:
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1N=[N+]=[N-])COC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
[N-]=[N+]=N[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1NC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C14H20N4O8/c1-6(19)16-11-13(25-9(4)22)12(24-8(3)21)10(5-23-7(2)20)26-14(11)17-18-15/h10-14H,5H2,1-4H3,(H,16,19)/t10-,11-,12-,13-,14-/m1/s1
InChIKey:
RMCFMPMNMQZHSF-DHGKCCLASA-N
-
Cite this record
CBID:140501 http://www.chembase.cn/molecule-140501.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-azido-5-acetamidooxan-2-yl]methyl acetate
|
|
|
IUPAC Traditional name
|
[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-azido-5-acetamidooxan-2-yl]methyl acetate
|
|
|
Synonyms
|
2-Acetamido-3,4,6-tri-O-acetyl-2-deoxy-β-D-glucopyranosyl azide
|
2-Acetamido-2-deoxy-β-D-glucopyranosyl azide 3,4,6-triacetate
|
2-乙酰氨基-3,4,6-三-O-乙酰基-2-脱氧-β-D-吡喃葡萄糖酰基叠氮化物
|
|
|
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
|
12.251501
|
H Acceptors
|
7
|
H Donor
|
1
|
LogD (pH = 5.5)
|
-1.1908997
|
LogD (pH = 7.4)
|
-1.1909049
|
Log P
|
-1.0768538
|
Molar Refractivity
|
80.7717 cm3
|
Polarizability
|
32.65959 Å3
|
Polar Surface Area
|
146.66 Å2
|
Rotatable Bonds
|
9
|
Lipinski's Rule of Five
|
true
|
DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent