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Molecule
N-Benzoyl-2′-Deoxyadenosine
CAS: 4546-72-9 · C17H17N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4546-72-9
- Molecular Formula
- C17H17N5O4
- Molecular Mass
- 355.35 g/mol
Identifiers
CAS Registry Number
4546-72-9
SMILES
OC[C@H]1O[C@@H](n2cnc3c(N=C(O)c4ccccc4)ncnc32)C[C@@H]1O
InChI Key
PIXHJAPVPCVZSV-YNEHKIRRSA-N
InChI
InChI=1S/C17H17N5O4/c23-7-12-11(24)6-13(26-12)22-9-20-14-15(18-8-19-16(14)22)21-17(25)10-4-2-1-3-5-10/h1-5,8-9,11-13,23-24H,6-7H2,(H,18,19,21,25)/t11-,12+,13+/m0/s1
Names and Synonyms
- N-Benzoyl-2′-Deoxyadenosine Common Name
- Adenosine, N-benzoyl-2′-deoxy- Synonym
- Benzamide, N-[9-(2-deoxy-β-D-erythro-pentofuranosyl)-9H-purin-6-yl]- Synonym
- N-Benzoyl-2′-deoxyadenosine Synonym
- N-Benzoyldeoxyadenosine Synonym
- N6-Benzoyldeoxyadenosine Synonym
- 6-N-Benzoyldeoxyadenosine Synonym
- N6-Benzoyl-2′-deoxyadenosine Synonym
- N6-Benzoyl-2′-deoxyadenosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 355.35 g/mol | CAS Common Chemistry |
| 355.3540000000001 g/mol | RDKit | |
| 355.354 g/mol | RDKit | |
| 356.362 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C17H17N5O4/c23-7-12-11(24)6-13(26-12)22-9-20-14-15(18-8-19-16(14)22)21-17(25)10-4-2-1-3-5-10/h1-5,8-9,11-13,23-24H,6-7H2,(H,18,19,21,25)/t11-,12+,13+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PIXHJAPVPCVZSV-YNEHKIRRSA-N | CAS Common Chemistry |
| Name | N-Benzoyl-2′-deoxyadenosine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 125.88000000000001 Ų | RDKit |
| 125.88 Ų | RDKit | |
| 131.36 Ų | chempirical lib | |
| LogP | 1.1032999999999997 | RDKit |
| 1.1033 | RDKit | |
| Molar Refractivity | 92.21040000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| Exact Mass | 355.12805402400005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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.
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MW = 355.35 g/mol. Edit any field — others recompute live.
