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

ChemBase ID: 287198
Molecular Formular: C6H14ClNO5
Molecular Mass: 215.63206
Monoisotopic Mass: 215.05605023
SMILES and InChIs

SMILES:
Cl.[C@@H](O)(CO)[C@H](O)[C@@H](O)C(N)C=O
Canonical SMILES:
OC[C@H]([C@@H]([C@H](C(C=O)N)O)O)O.Cl
InChI:
InChI=1S/C6H13NO5.ClH/c7-3(1-8)5(11)6(12)4(10)2-9;/h1,3-6,9-12H,2,7H2;1H/t3?,4-,5+,6+;/m1./s1
InChIKey:
CBOJBBMQJBVCMW-YPXSYIHASA-N

Cite this record

CBID:287198 http://www.chembase.cn/molecule-287198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal hydrochloride
IUPAC Traditional name
(3S,4R,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal hydrochloride
Synonyms
(2S,3R,4S,5R)-2-Amino-3,4,5,6-tetrahydroxyhexanal hydrochloride
CAS Number
5505-63-5
PubChem SID
180672729
PubChem CID
56845151

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD126676 Please log in.
Data Source Data ID
PubChem 56845151 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.77282  H Acceptors
H Donor LogD (pH = 5.5) -5.044167 
LogD (pH = 7.4) -3.7850635  Log P -3.6752424 
Molar Refractivity 39.0031 cm3 Polarizability 16.05734 Å3
Polar Surface Area 124.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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