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14901-08-7 molecular structure
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(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(methyl-oxo-$l^{5}-azanylidene)amino]methoxy}oxane-3,4,5-triol

ChemBase ID: 126783
Molecular Formular: C8H16N2O7
Molecular Mass: 252.22184
Monoisotopic Mass: 252.09575086
SMILES and InChIs

SMILES:
[O-]/[N+](=N/CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)/C
Canonical SMILES:
OC[C@H]1O[C@@H](OC/N=[N+](\C)/[O-])[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/t4-,5-,6+,7-,8-/m1/s1
InChIKey:
YHLRMABUJXBLCK-JAJWTYFOSA-N

Cite this record

CBID:126783 http://www.chembase.cn/molecule-126783.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(methyl-oxo-$l^{5}-azanylidene)amino]methoxy}oxane-3,4,5-triol
IUPAC Systematic name
[(E)-Methyl-ONN-azoxy]methyl β-D-glucopyranoside
IUPAC Traditional name
cykazine
Synonyms
β-D-Glucosyloxyazoxymethane
Methylazoxymethanol β-D-glucoside
Cycas revoluta glucoside
Cycasin
CAS Number
14901-08-7
PubChem SID
162221111
PubChem CID
6321404
Wikipedia Title
Cycasin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.207968  H Acceptors
H Donor LogD (pH = 5.5) -3.193865 
LogD (pH = 7.4) -3.1905513  Log P -3.1905005 
Molar Refractivity 52.0523 cm3 Polarizability 21.462406 Å3
Polar Surface Area 140.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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