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Molecule
1-Deoxynojirimycin
CAS: 19130-96-2 · C6H13NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19130-96-2
- Molecular Formula
- C6H13NO4
- Molecular Mass
- 163.17 g/mol
Identifiers
CAS Registry Number
19130-96-2
SMILES
OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
LXBIFEVIBLOUGU-JGWLITMVSA-N
InChI
InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
Names and Synonyms
- 1-Deoxynojirimycin Systematic Name
- 3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, (2R,3R,4R,5S)- Synonym
- Glucopyranose, 5-amino-1,5-dideoxy-, D- Synonym
- 3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, [2R-(2α,3β,4α,5β)]- Synonym
- (2R,3R,4R,5S)-2-(Hydroxymethyl)-3,4,5-piperidinetriol Synonym
- Nojirimycin, 1-deoxy- Synonym
- 1-Deoxynojirimycin Synonym
- D-Glucitol, 1,5-dideoxy-1,5-imino- Synonym
- Moranoline Synonym
- 5-Amino-1,5-dideoxy-D-glucopyranose Synonym
- Moranolin Synonym
- Deoxynojirimycin Synonym
- BAY-h 5595 Synonym
- 1,5-Dideoxy-1,5-imino-D-glucitol Synonym
- D-1-Deoxynojirimycin Synonym
- Duvoglustat Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.17 g/mol | CAS Common Chemistry |
| 163.173 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Deoxynojirimycin | CAS Common Chemistry |
| Canonical SMILES | OCC1NCC(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LXBIFEVIBLOUGU-JGWLITMVSA-N | CAS Common Chemistry |
| Melting Point | 204-205 °C | CAS Common Chemistry |
| Name | Deoxynojirimycin | CAS Common Chemistry |
| 1-Deoxynojirimycin | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 92.95 Ų | RDKit |
| LogP | -2.9667999999999988 | RDKit |
| -2.9668 | RDKit | |
| Molar Refractivity | 36.896899999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 163.084457896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 163.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13NO4.
