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Molecule
Benzyladenosine
CAS: 4294-16-0 · C17H19N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4294-16-0
- Molecular Formula
- C17H19N5O4
- Molecular Mass
- 357.37 g/mol
Identifiers
CAS Registry Number
4294-16-0
SMILES
OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChI Key
MRPKNNSABYPGBF-LSCFUAHRSA-N
InChI
InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
Names and Synonyms
- Benzyladenosine Synonym
- NQZ-004 Synonym
- CM 223 Synonym
- Adenosine, N-(phenylmethyl)- Synonym
- Adenosine, N-benzyl- Synonym
- N-(Phenylmethyl)adenosine Synonym
- 6-(Benzylamino)-9-β-D-ribofuranosylpurine Synonym
- 6-Benzyladenosine Synonym
- 6-(Benzylamino)purine riboside Synonym
- N-Benzyladenosine Synonym
- Benzyladenosine Synonym
- N6-Benzyladenosine Synonym
- Benzyladenine riboside Synonym
- 6-(Benzylamino)purine 9-β-ribofuranoside Synonym
- 9-β-D-Ribofuranosyl-6-benzyladenine Synonym
- N6-Benzyladenine 9-riboside Synonym
- NSC 70423 Synonym
- 6-Benzyladenine riboside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.37 g/mol | CAS Common Chemistry |
| 357.37000000000006 g/mol | RDKit | |
| 358.378 g/mol | chempirical lib | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.48 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | OCC1OC(N2C=NC=3C(=NC=NC32)NCC=4C=CC=CC4)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MRPKNNSABYPGBF-LSCFUAHRSA-N | CAS Common Chemistry |
| Melting Point | 177-179 °C | CAS Common Chemistry |
| Name | Benzyladenosine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 125.55000000000001 Ų | RDKit |
| 125.55 Ų | RDKit | |
| 131.03 Ų | chempirical lib | |
| LogP | 0.0498999999999995 | RDKit |
| 0.0499 | RDKit | |
| Molar Refractivity | 92.10110000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| Exact Mass | 357.143704088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 357.37 g/mol; density = 1.480 g/mL. Edit any field — others recompute live.
