Back to Search
Molecule
Zebularine
CAS: 3690-10-6 · C9H12N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3690-10-6
- Molecular Formula
- C9H12N2O5
- Molecular Mass
- 228.20 g/mol
Identifiers
CAS Registry Number
3690-10-6
SMILES
O=c1ncccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI Key
RPQZTTQVRYEKCR-WCTZXXKLSA-N
InChI
InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1
Names and Synonyms
- Zebularine Common Name
- 2(1H)-Pyrimidinone, 1-β-D-ribofuranosyl- Synonym
- 1-β-D-Ribofuranosyl-2(1H)-pyrimidinone Synonym
- 4-Deoxyuridine Synonym
- 1-(β-D-Ribofuranosyl)-2-pyrimidone Synonym
- Uridine, 4-deoxy- Synonym
- Pyrimidin-2-one β-D-ribofuranoside Synonym
- 1-β-D-Ribofuranosyl-2-pyrimidinone Synonym
- Zebularine Synonym
- NSC 309132 Synonym
- 1-(β-D-Ribofuranosyl)-1,2-dihydropyrimidin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.20 g/mol | CAS Common Chemistry |
| 228.204 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Zebularine | CAS Common Chemistry |
| Canonical SMILES | O=C1N=CC=CN1C2OC(CO)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RPQZTTQVRYEKCR-WCTZXXKLSA-N | CAS Common Chemistry |
| Melting Point | 183 °C | CAS Common Chemistry |
| Name | Zebularine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.81000000000002 Ų | RDKit |
| 104.81 Ų | RDKit | |
| 111.35 Ų | chempirical lib | |
| LogP | -2.1451999999999996 | RDKit |
| -2.1452 | RDKit | |
| Molar Refractivity | 51.50640000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 228.074621484 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.
External Resources
Convert
Quick conversion
MW = 228.20 g/mol. Edit any field — others recompute live.
