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Molecule
Xanthosine
CAS: 146-80-5 · C10H12N4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 146-80-5
- Molecular Formula
- C10H12N4O6
- Molecular Mass
- 284.23 g/mol
Identifiers
CAS Registry Number
146-80-5
SMILES
OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O
InChI Key
UBORTCNDUKBEOP-UUOKFMHZSA-N
InChI
InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
Names and Synonyms
- Xanthosine Common Name
- Xanthosine Synonym
- 9-β-D-Ribofuranosylxanthine Synonym
- β-D-Ribofuranoside, xanthine-9 Synonym
- 1H-Purine-2,6-dione, 3,9-dihydro-9-β-D-ribofuranosyl- Synonym
- 3,9-Dihydro-9-β-D-ribofuranosyl-1H-purine-2,6-dione Synonym
- NSC 18930 Synonym
- 2,3-Dihydro-2-oxoinosine Synonym
- Inosine, 2,3-dihydro-2-oxo- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.23 g/mol | CAS Common Chemistry |
| 284.228 g/mol | RDKit | |
| 285.236 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Xanthosine | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)C=2N=CN(C2N1)C3OC(CO)C(O)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UBORTCNDUKBEOP-UUOKFMHZSA-N | CAS Common Chemistry |
| Melting Point | 144-147 °C | CAS Common Chemistry |
| Name | Xanthosine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 153.98 Ų | RDKit |
| 159.46 Ų | chempirical lib | |
| LogP | -2.1510000000000002 | RDKit |
| -2.151 | RDKit | |
| Molar Refractivity | 61.66200000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 284.075684104 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.
External Resources
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MW = 284.23 g/mol. Edit any field — others recompute live.
