ST073362
Basic information
- CAS
50998-13-5- Standard SMILES
COC(=O)C1(O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1- InChIKey
BKZQMWNJESHHSA-UHFFFAOYSA-N- Molecular formula
- C12H21NO9
- Average molar mass
- 323.3 g/mol
- Monoisotopic mass
- 323.12163125
Names & identifiers
- Preferred name
- ST073362
- IUPAC
- methyl 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
- English name
- N-Acetyl-β-neuraminic acid methyl ester monohydrate
- Molecular formula
- C12H21NO9
- Molecular weight
- 323.3
Names & synonyms
ST073362DTXSID30391978RefChem:1099014DTXCID8034283950998-13-5N-Acetylneuraminic acid methyl estermethyl 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylateC12H21NO9MFCD08276447Lactaminic acid, methyl ester; Methyl N-acetylneuraminateN-Acetyl-D-neuraminic acid methyl ester or Sialic acid methyl esterSCHEMBL21162637
Show more names
N-AcetyneuraminicN-ACETYLNEURAMIC ACID METHYL ESTERN-Acetylneuraminic acid methyl esteN-ACETYL-D-NEURAMINIC ACID METHYL ESTERN-Acetyl-D-neuraminicacidmethylester97%N-Acetyl-D-neuraminic acid methyl ester 97%5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)-2-oxanecarboxylic acid methyl esterMethyl (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-((1R,2R)-1,2,3-trihydroxypropyl)tetrahydro-2H-pyran-2-carboxylate
(2S,4S,5R,6R)-methyl 5-acetamido-2,4-dihydroxy-6-((1R,2R)-1,2,3-trihydroxypropyl)tetrahydro-2H-pyran-2-carboxylateAKOS024284188AB04856MA04202N-Acetylneuraminic acid methyl ester 1methyl 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)tetrahydropyran-2-carboxylateDB-051875NS00007566
Database identifiers
- CAS
50998-13-5- PubChem CID
- 3383006
- DTXSID
DTXSID30391978
Properties
Computed structural properties
- XLogP
- -3.1
- Topological polar surface area
- 166 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 417
Physicochemical properties
- Melting point
- 193.5 · 193.5-194.5
- storage temp.
- 20 °C · −20°C
- solubility
- Methanol
- form
- Solid
- color
- White to Off-White
- InChI
- InChI=1S/C12H21NO9.H2O/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);1H2/t6-,7+,8+,9+,10+,12-;/m0./s1
- InChIKey
- UIUNVNKHJXXRLV-JYMIJESRSA-N
- SMILES
- C(OC)(=O)[C@@]1(C[C@H](O)[C@@H](NC(=O)C)[C@H]([C@@H]([C@@H](CO)O)O)O1)O.[H]O[H]
- CAS DataBase Reference
- 50998 · 50998-13-5(CAS DataBase Reference)
- Hazard Codes
- Xi
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HS Code
- 29329990 · 29329990
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- hs_code
- 29329990
- hazard_code
- Xi
- hazard_note
- Irritant
Chemistry & industry
Applications
UsesDerivative of Neuraminic Acid
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Compound notes
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