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3-Deazauridine
CAS: 23205-42-7 | C10H13NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23205-42-7
Molecular Formula:
C10H13NO6
Molecular Mass:
243.22 g/mol
Names and Synonyms:
3-Deazauridine
2(1H)-Pyridinone, 4-hydroxy-1-β-D-ribofuranosyl-
2(1H)-Pyridone, 4-hydroxy-1-β-D-ribofuranosyl-
4-Hydroxy-1-β-D-ribofuranosyl-2(1H)-pyridinone
3-Deazauridine
4-Hydroxy-1-(β-D-ribofuranosyl)-2-pyridone
1-β-D-Ribofuranosyl-4-hydroxy-2-pyridone
NSC 126849
3-Deazuridine
Identifiers:
SMILES:
O=c1cc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI:
InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2/t6-,8-,9-,10-/m1/s1
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 | 243.22 g/mol | CAS Common Chemistry |
| 243.215 g/mol | RDKit | |
| 243.074287136 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(O)C=CN1C2OC(CO)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2/t6-,8-,9-,10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CBOKZNLSFMZJJA-PEBGCTIMSA-N | CAS Common Chemistry |
| Name | 3-Deazauridine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 112.15 Ų | RDKit |
| LogP | -1.8346000000000005 | RDKit |
| Molar Refractivity | 55.37620000000003 | RDKit |
