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Molecule
Rib-Azauracil
CAS: 54-25-1 · C8H11N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54-25-1
- Molecular Formula
- C8H11N3O6
- Molecular Mass
- 245.19 g/mol
Identifiers
CAS Registry Number
54-25-1
SMILES
O=c1nc(O)cnn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI Key
WYXSYVWAUAUWLD-SHUUEZRQSA-N
InChI
InChI=1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m1/s1
Names and Synonyms
- Rib-Azauracil Synonym
- FSL 0296 Synonym
- 6-Azauridine Synonym
- 1,2,4-Triazine-3,5(2H,4H)-dione, 2-β-D-ribofuranosyl- Synonym
- as-Triazine-3,5(2H,4H)-dione, 2-β-D-ribofuranosyl- Synonym
- 2-β-D-Ribofuranosyl-1,2,4-triazine-3,5(2H,4H)-dione Synonym
- 6-AzUr Synonym
- NSC 32074 Synonym
- 6-Azauracil-β-D-riboside Synonym
- 6-Azauridine Synonym
- 2-β-D-Ribofuranosyl-as-triazine-3,5(2H,4H)-dione Synonym
- 6-Azauracil 1-riboside Synonym
- Riboazauracil Synonym
- 6-Azuridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.19 g/mol | CAS Common Chemistry |
| 245.191 g/mol | RDKit | |
| Canonical SMILES | O=C1C=NN(C(=O)N1)C2OC(CO)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WYXSYVWAUAUWLD-SHUUEZRQSA-N | CAS Common Chemistry |
| Melting Point | 158 °C | CAS Common Chemistry |
| Name | 6-Azauridine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 137.93 Ų | RDKit |
| 143.94 Ų | chempirical lib | |
| LogP | -3.0445999999999995 | RDKit |
| -3.0446 | RDKit | |
| Molar Refractivity | 50.96620000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 245.064785072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 245.19 g/mol. Edit any field — others recompute live.
