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Molecule
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
Identifiers
CAS Registry Number
23205-42-7
SMILES
O=c1cc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI Key
CBOKZNLSFMZJJA-PEBGCTIMSA-N
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
Names and Synonyms
- 3-Deazauridine Systematic Name
- 2(1H)-Pyridinone, 4-hydroxy-1-β-D-ribofuranosyl- Synonym
- 2(1H)-Pyridone, 4-hydroxy-1-β-D-ribofuranosyl- Synonym
- 4-Hydroxy-1-β-D-ribofuranosyl-2(1H)-pyridinone Synonym
- 3-Deazauridine Synonym
- 4-Hydroxy-1-(β-D-ribofuranosyl)-2-pyridone Synonym
- 1-β-D-Ribofuranosyl-4-hydroxy-2-pyridone Synonym
- NSC 126849 Synonym
- 3-Deazuridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.22 g/mol | CAS Common Chemistry |
| 243.215 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 |
| 6 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 112.15 Ų | RDKit |
| 119.22 Ų | chempirical lib | |
| LogP | -1.8346000000000005 | RDKit |
| -1.8346 | RDKit | |
| Molar Refractivity | 55.37620000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 243.074287136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 243.22 g/mol. Edit any field — others recompute live.
