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Molecule
N6-Benzoyladenosine
CAS: 4546-55-8 · C17H17N5O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4546-55-8
- Molecular Formula
- C17H17N5O5
- Molecular Mass
- 371.35 g/mol
Identifiers
CAS Registry Number
4546-55-8
SMILES
OC[C@H]1O[C@@H](n2cnc3c(N=C(O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChI Key
NZDWTKFDAUOODA-CNEMSGBDSA-N
InChI
InChI=1S/C17H17N5O5/c23-6-10-12(24)13(25)17(27-10)22-8-20-11-14(18-7-19-15(11)22)21-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,23-25H,6H2,(H,18,19,21,26)/t10-,12-,13-,17-/m1/s1
Names and Synonyms
- N6-Benzoyladenosine Common Name
- Adenosine, N-benzoyl- Synonym
- Benzamide, N-(9-β-D-ribofuranosyl-9H-purin-6-yl)- Synonym
- N-Benzoyladenosine Synonym
- N6-Benzoyladenosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 371.35 g/mol | CAS Common Chemistry |
| 371.35300000000007 g/mol | RDKit | |
| 371.353 g/mol | RDKit | |
| 372.361 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3O)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C17H17N5O5/c23-6-10-12(24)13(25)17(27-10)22-8-20-11-14(18-7-19-15(11)22)21-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,23-25H,6H2,(H,18,19,21,26)/t10-,12-,13-,17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NZDWTKFDAUOODA-CNEMSGBDSA-N | CAS Common Chemistry |
| Melting Point | 152 °C | CAS Common Chemistry |
| Name | N6-Benzoyladenosine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 146.11 Ų | RDKit |
| 151.59 Ų | chempirical lib | |
| LogP | 0.07409999999999989 | RDKit |
| 0.0741 | RDKit | |
| Molar Refractivity | 93.60020000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| Exact Mass | 371.122968644 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 371.35 g/mol. Edit any field — others recompute live.
