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Molecule
Inosine
CAS: 58-63-9 · C10H12N4O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58-63-9
- Molecular Formula
- C10H12N4O5
- Molecular Mass
- 268.23 g/mol
Identifiers
CAS Registry Number
58-63-9
SMILES
OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
InChI Key
UGQMRVRMYYASKQ-KQYNXXCUSA-N
InChI
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
Names and Synonyms
- Inosine Common Name
- Inosine Synonym
- Hypoxanthine, 9-β-D-ribofuranosyl- Synonym
- Hypoxanthine riboside Synonym
- Hypoxanthosine Synonym
- 9-β-D-Ribofuranosylhypoxanthine Synonym
- Hypoxanthine ribonucleoside Synonym
- Hypoxanthine 9-β-D-ribofuranoside Synonym
- Atorel Synonym
- HXR Synonym
- Oxiamin Synonym
- Panholic-L Synonym
- Ribonosine Synonym
- Selfer Synonym
- Trophicardyl Synonym
- Ino Synonym
- Inosie Synonym
- 1,9-Dihydro-9-β-D-ribofuranosyl-6H-purin-6-one Synonym
- 6H-Purin-6-one, 1,9-dihydro-9-β-D-ribofuranosyl- Synonym
- NSC 20262 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.23 g/mol | CAS Common Chemistry |
| 268.22900000000004 g/mol | RDKit | |
| 268.229 g/mol | RDKit | |
| 269.237 g/mol | chempirical lib | |
| Density | 1.61 g/cm³ | CAS Common Chemistry |
| 1.613 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1N=CNC2=C1N=CN2C3OC(CO)C(O)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UGQMRVRMYYASKQ-KQYNXXCUSA-N | CAS Common Chemistry |
| Melting Point | 218 °C (decomp) | CAS Common Chemistry |
| Name | Inosine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 133.75 Ų | RDKit |
| 139.23 Ų | chempirical lib | |
| LogP | -1.8566000000000003 | RDKit |
| -1.8566 | RDKit | |
| Molar Refractivity | 59.997200000000035 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 268.08076948400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 268.23 g/mol; density = 1.610 g/mL. Edit any field — others recompute live.
