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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
Names and Synonyms:
N6-Benzoyladenosine
Adenosine, N-benzoyl-
Benzamide, N-(9-β-D-ribofuranosyl-9H-purin-6-yl)-
N-Benzoyladenosine
N6-Benzoyladenosine
Identifiers:
SMILES:
OC[C@H]1O[C@@H](n2cnc3c(N=C(O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
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
Key Properties
Melting Point
152 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 371.35 g/mol | CAS Common Chemistry |
| 371.35300000000007 g/mol | RDKit | |
| 371.122968644 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 146.11 Ų | RDKit |
| LogP | 0.07409999999999989 | RDKit |
| Molar Refractivity | 93.60020000000003 | RDKit |
