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383173-63-5 molecular structure
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(2R,3S,4R,5Z)-3-(acetyloxy)-2-(benzyloxy)-5-(nitromethylidene)oxan-4-yl acetate

ChemBase ID: 161494
Molecular Formular: C17H19NO8
Molecular Mass: 365.33466
Monoisotopic Mass: 365.11106657
SMILES and InChIs

SMILES:
C\1(=C/[N+](=O)[O-])/[C@H]([C@@H]([C@@H](OC1)OCc1ccccc1)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@@H]1[C@H](OCc2ccccc2)OC/C(=C/[N+](=O)[O-])/[C@H]1OC(=O)C
InChI:
InChI=1S/C17H19NO8/c1-11(19)25-15-14(8-18(21)22)10-24-17(16(15)26-12(2)20)23-9-13-6-4-3-5-7-13/h3-8,15-17H,9-10H2,1-2H3/b14-8-/t15-,16+,17-/m1/s1
InChIKey:
AZEOAFROQDCKCF-SUGGUGGASA-N

Cite this record

CBID:161494 http://www.chembase.cn/molecule-161494.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4R,5Z)-3-(acetyloxy)-2-(benzyloxy)-5-(nitromethylidene)oxan-4-yl acetate
IUPAC Traditional name
(2R,3S,4R,5Z)-3-(acetyloxy)-2-(benzyloxy)-5-(nitromethylidene)oxan-4-yl acetate
Synonyms
Phenylmethyl 4-Deoxy-4-(nitromethylene)-β-D-threo-pentopyranoside 2,3-Diacetate
Benzyl 2,3-Di-O-acetyl-4-deoxy-4-C-nitromethylene-β-D-arabinopyranoside
CAS Number
383173-63-5
PubChem SID
162255629
PubChem CID
71313808

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B251250 external link Add to cart
PubChem 71313808 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71313808 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3793231  LogD (pH = 7.4) 1.3793231 
Log P 1.3793231  Molar Refractivity 86.8963 cm3
Polarizability 34.59897 Å3 Polar Surface Area 116.88 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Low-Melting Yellow Solid expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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