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Molecule
Α-Neuraminic Acid, N-Acetyl-2-O-(5-Bromo-4-Chloro-1H-Indol-3-Yl)-, Sodium Salt (1:1)
CAS: 160369-85-7 · C19H22BrClN2NaO9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 160369-85-7
- Molecular Formula
- C19H22BrClN2NaO9
- Molecular Mass
- 560.74 g/mol
Identifiers
CAS Registry Number
160369-85-7
SMILES
CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2c[nH]c3ccc(Br)c(Cl)c23)(C(=O)O)C[C@@H]1O.[Na]
InChI Key
IZESFRHTHSKBEU-GNZCRVNMSA-N
InChI
InChI=1S/C19H22BrClN2O9.Na/c1-7(25)23-15-10(26)4-19(18(29)30,32-17(15)16(28)11(27)6-24)31-12-5-22-9-3-2-8(20)14(21)13(9)12;/h2-3,5,10-11,15-17,22,24,26-28H,4,6H2,1H3,(H,23,25)(H,29,30);/t10-,11+,15+,16+,17+,19+;/m0./s1
Names and Synonyms
- Α-Neuraminic Acid, N-Acetyl-2-O-(5-Bromo-4-Chloro-1H-Indol-3-Yl)-, Sodium Salt (1:1) Synonym
- α-Neuraminic acid, N-acetyl-2-O-(5-bromo-4-chloro-1H-indol-3-yl)-, sodium salt (1:1) Synonym
- D-glycero-α-D-galacto-2-Nonulopyranosidonic acid, 5-bromo-4-chloro-1H-indol-3-yl 5-(acetylamino)-3,5-dideoxy-, monosodium salt Synonym
- α-Neuraminic acid, N-acetyl-2-O-(5-bromo-4-chloro-1H-indol-3-yl)-, monosodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 560.74 g/mol | CAS Common Chemistry |
| 560.7370000000003 g/mol | RDKit | |
| 560.737 g/mol | RDKit | |
| 562.75 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1(OC2=CNC=3C=CC(Br)=C(Cl)C23)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H22BrClN2O9.Na/c1-7(25)23-15-10(26)4-19(18(29)30,32-17(15)16(28)11(27)6-24)31-12-5-22-9-3-2-8(20)14(21)13(9)12;/h2-3,5,10-11,15-17,22,24,26-28H,4,6H2,1H3,(H,23,25)(H,29,30);/t10-,11+,15+,16+,17+,19+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IZESFRHTHSKBEU-GNZCRVNMSA-N | CAS Common Chemistry |
| Name | α-Neuraminic acid, N-acetyl-2-O-(5-bromo-4-chloro-1H-indol-3-yl)-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 185.06 Ų | RDKit |
| 181.27 Ų | chempirical lib | |
| LogP | 0.5715999999999997 | RDKit |
| 0.5716 | RDKit | |
| Molar Refractivity | 121.87950000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4737 | RDKit |
| Exact Mass | 559.009489344 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 560.74 g/mol. Edit any field — others recompute live.
