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5505-63-5 molecular structure
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(2R,3S,4S,5R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol hydrochloride

ChemBase ID: 88683
Molecular Formular: C6H14ClNO5
Molecular Mass: 215.63206
Monoisotopic Mass: 215.05605023
SMILES and InChIs

SMILES:
O1[C@H]([C@H]([C@H](O)[C@H](C1CO)O)N)O.Cl
Canonical SMILES:
OCC1O[C@@H](O)[C@H]([C@@H]([C@H]1O)O)N.Cl
InChI:
InChI=1S/C6H13NO5.ClH/c7-3-5(10)4(9)2(1-8)12-6(3)11;/h2-6,8-11H,1,7H2;1H/t2?,3-,4-,5-,6+;/m0./s1
InChIKey:
QKPLRMLTKYXDST-VURGMNHKSA-N

Cite this record

CBID:88683 http://www.chembase.cn/molecule-88683.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4S,5R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol hydrochloride
IUPAC Traditional name
(2R,3S,4S,5R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol hydrochloride
Synonyms
2-Amino-2-deoxy-D-mannose hydrochloride
D-Mannosamine hydrochloride 98%
CAS Number
5505-63-5
MDL Number
MFCD00064557
PubChem SID
162075604
PubChem CID
71299533

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR4155 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299533 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.726975  H Acceptors
H Donor LogD (pH = 5.5) -5.5965767 
LogD (pH = 7.4) -3.9292529  Log P -3.039421 
Molar Refractivity 37.5809 cm3 Polarizability 15.959335 Å3
Polar Surface Area 116.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant/Hygroscopic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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