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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
Names and Synonyms:
Zebularine
2(1H)-Pyrimidinone, 1-β-D-ribofuranosyl-
1-β-D-Ribofuranosyl-2(1H)-pyrimidinone
4-Deoxyuridine
1-(β-D-Ribofuranosyl)-2-pyrimidone
Uridine, 4-deoxy-
Pyrimidin-2-one β-D-ribofuranoside
1-β-D-Ribofuranosyl-2-pyrimidinone
Zebularine
NSC 309132
1-(β-D-Ribofuranosyl)-1,2-dihydropyrimidin-2-one
Identifiers:
SMILES:
O=c1ncccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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
Key Properties
Melting Point
183 °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 | 228.20 g/mol | CAS Common Chemistry |
| 228.204 g/mol | RDKit | |
| 228.074621484 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 |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.81000000000002 Ų | RDKit |
| LogP | -2.1451999999999996 | RDKit |
| Molar Refractivity | 51.50640000000003 | RDKit |
