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14133-36-9 molecular structure
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4-amino-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol

ChemBase ID: 131424
Molecular Formular: C7H15NO5
Molecular Mass: 193.1977
Monoisotopic Mass: 193.09502259
SMILES and InChIs

SMILES:
COC1C(C(C(C(O1)CO)O)N)O
Canonical SMILES:
COC1OC(CO)C(C(C1O)N)O
InChI:
InChI=1S/C7H15NO5/c1-12-7-6(11)4(8)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3
InChIKey:
GJFIBNOHCLHAOT-UHFFFAOYSA-N

Cite this record

CBID:131424 http://www.chembase.cn/molecule-131424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
IUPAC Traditional name
4-amino-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
Synonyms
Methyl 3-amino-3-deoxy-β-D-glucopyranoside
CAS Number
14133-36-9
MDL Number
MFCD00047530
PubChem SID
162225702
PubChem CID
314990

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 314990 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.674862  H Acceptors
H Donor LogD (pH = 5.5) -5.246307 
LogD (pH = 7.4) -3.815339  Log P -2.3962946 
Molar Refractivity 42.3321 cm3 Polarizability 17.833466 Å3
Polar Surface Area 105.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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