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50998-13-5 molecular structure
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methyl (2S,4S,5S)-5-acetamido-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

ChemBase ID: 91970
Molecular Formular: C12H21NO9
Molecular Mass: 323.29644
Monoisotopic Mass: 323.12163126
SMILES and InChIs

SMILES:
O1[C@](O)(C(=O)OC)C[C@H](O)[C@@H](C1[C@@H]([C@H](CO)O)O)NC(=O)C
Canonical SMILES:
OC[C@@H]([C@H](C1O[C@@](O)(C[C@@H]([C@@H]1NC(=O)C)O)C(=O)OC)O)O
InChI:
InChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15)/t6-,7-,8-,9+,10?,12-/m0/s1
InChIKey:
BKZQMWNJESHHSA-MJUCAVKESA-N

Cite this record

CBID:91970 http://www.chembase.cn/molecule-91970.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S,4S,5S)-5-acetamido-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
IUPAC Traditional name
methyl (2S,4S,5S)-5-acetamido-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
Synonyms
N-Acetyl-D-neuraminic acid methyl ester 97%
CAS Number
50998-13-5
MDL Number
MFCD00214229
PubChem SID
162078668
PubChem CID
71299580

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR8155 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299580 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.561499  H Acceptors
H Donor LogD (pH = 5.5) -3.4180818 
LogD (pH = 7.4) -3.4210243  Log P -3.4180434 
Molar Refractivity 68.5505 cm3 Polarizability 28.28038 Å3
Polar Surface Area 165.78 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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