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Molecule
Kinetin Riboside
CAS: 4338-47-0 · C15H17N5O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4338-47-0
- Molecular Formula
- C15H17N5O5
- Molecular Mass
- 347.33 g/mol
Identifiers
CAS Registry Number
4338-47-0
SMILES
OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O
InChI Key
CAGLGYNQQSIUGX-SDBHATRESA-N
InChI
InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
Names and Synonyms
- Kinetin Riboside Synonym
- Adenosine, N-(2-furanylmethyl)- Synonym
- Adenosine, N-furfuryl- Synonym
- N-(2-Furanylmethyl)adenosine Synonym
- Kinetin riboside Synonym
- Riboside, kinetin Synonym
- Furfuryladenosine Synonym
- N6-Furfuryladenosine Synonym
- Ribosylkinetin Synonym
- 6-Furfuryladenosine Synonym
- NSC 120958 Synonym
- N6-(2-Furanylmethyl)adenosine Synonym
- Kinetinα riboside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 347.33 g/mol | CAS Common Chemistry |
| 347.3310000000001 g/mol | RDKit | |
| 347.331 g/mol | RDKit | |
| 379.262 g/mol | chempirical lib | |
| Canonical SMILES | OCC1OC(N2C=NC=3C(=NC=NC32)NCC=4OC=CC4)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CAGLGYNQQSIUGX-SDBHATRESA-N | CAS Common Chemistry |
| Melting Point | 151-152 °C | CAS Common Chemistry |
| Name | Kinetin riboside | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 138.69 Ų | RDKit |
| 131.03 Ų | chempirical lib | |
| LogP | -0.3571000000000001 | RDKit |
| -0.3571 | RDKit | |
| Molar Refractivity | 84.36710000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 347.12296864399997 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 = 347.33 g/mol. Edit any field — others recompute live.
