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Molecule
Mizoribine
CAS: 50924-49-7 · C9H13N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50924-49-7
- Molecular Formula
- C9H13N3O6
- Molecular Mass
- 259.22 g/mol
Identifiers
CAS Registry Number
50924-49-7
SMILES
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChI Key
HZQDCMWJEBCWBR-UUOKFMHZSA-N
InChI
InChI=1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/t3-,5-,6-,9-/m1/s1
Names and Synonyms
- Mizoribine Synonym
- 1H-Imidazole-4-carboxamide, 5-hydroxy-1-β-D-ribofuranosyl- Synonym
- 5-Hydroxy-1-β-D-ribofuranosyl-1H-imidazole-4-carboxamide Synonym
- Bredinin Synonym
- Mizoribine Synonym
- β-Bredinin Synonym
- HE 69 Synonym
- NSC 289637 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.22 g/mol | CAS Common Chemistry |
| 259.218 g/mol | RDKit | |
| 260.226 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C=1N=CN(C1O)C2OC(CO)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/t3-,5-,6-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HZQDCMWJEBCWBR-UUOKFMHZSA-N | CAS Common Chemistry |
| Melting Point | >200 °C (decomp) | CAS Common Chemistry |
| Name | Mizoribine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 151.06 Ų | RDKit |
| 157.6 Ų | chempirical lib | |
| LogP | -2.7009 | RDKit |
| Molar Refractivity | 55.41910000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| Exact Mass | 259.080435136 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
160
140
120
100
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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
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MW = 259.22 g/mol. Edit any field — others recompute live.
