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Molecule
Phenyl 2-(Acetylamino)-2-Deoxy-Α-D-Glucopyranoside
CAS: 10139-04-5 · C14H19NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10139-04-5
- Molecular Formula
- C14H19NO6
- Molecular Mass
- 297.31 g/mol
Identifiers
CAS Registry Number
10139-04-5
SMILES
CC(O)=N[C@H]1[C@@H](Oc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChI Key
ZUJDLWWYFIZERS-KSTCHIGDSA-N
InChI
InChI=1S/C14H19NO6/c1-8(17)15-11-13(19)12(18)10(7-16)21-14(11)20-9-5-3-2-4-6-9/h2-6,10-14,16,18-19H,7H2,1H3,(H,15,17)/t10-,11-,12-,13-,14+/m1/s1
Names and Synonyms
- Phenyl 2-(Acetylamino)-2-Deoxy-Α-D-Glucopyranoside Common Name
- α-D-Glucopyranoside, phenyl 2-(acetylamino)-2-deoxy- Synonym
- Glucopyranoside, phenyl 2-acetamido-2-deoxy-, α-D- Synonym
- Phenyl 2-(acetylamino)-2-deoxy-α-D-glucopyranoside Synonym
- Phenyl 2-acetamido-2-deoxy-α-D-glucopyranoside Synonym
- Phenyl N-acetyl-α-D-glucosaminide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.31 g/mol | CAS Common Chemistry |
| 297.307 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1C(OC=2C=CC=CC2)OC(CO)C(O)C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H19NO6/c1-8(17)15-11-13(19)12(18)10(7-16)21-14(11)20-9-5-3-2-4-6-9/h2-6,10-14,16,18-19H,7H2,1H3,(H,15,17)/t10-,11-,12-,13-,14+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZUJDLWWYFIZERS-KSTCHIGDSA-N | CAS Common Chemistry |
| Name | Phenyl 2-(acetylamino)-2-deoxy-α-D-glucopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.74000000000002 Ų | RDKit |
| 111.74 Ų | RDKit | |
| LogP | -0.1505999999999999 | RDKit |
| -0.1506 | RDKit | |
| Molar Refractivity | 74.35620000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 297.121237328 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 = 297.31 g/mol. Edit any field — others recompute live.
