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Molecule
Nebularine
CAS: 550-33-4 · C10H12N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 550-33-4
- Molecular Formula
- C10H12N4O4
- Molecular Mass
- 252.23 g/mol
Identifiers
CAS Registry Number
550-33-4
SMILES
OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O
InChI Key
MRWXACSTFXYYMV-FDDDBJFASA-N
InChI
InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1
Names and Synonyms
- Nebularine Common Name
- 9H-Purine, 9-β-D-ribofuranosyl- Synonym
- Purine riboside Synonym
- 9-β-D-Ribofuranosyl-9H-purine Synonym
- Nebularine Synonym
- Ribosylpurine Synonym
- 9-β-D-Ribofuranosylpurine Synonym
- NSC 65423 Synonym
- Isopurine, ribosyl- Synonym
- Purinosine Synonym
- Purine-9-β-D-ribofuranoside Synonym
- 9-β-D-Ribosyl-9H-purine Synonym
- Desaminoadenosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.23 g/mol | CAS Common Chemistry |
| 252.23000000000005 g/mol | RDKit | |
| 253.238 g/mol | chempirical lib | |
| Canonical SMILES | OCC1OC(N2C=NC=3C=NC=NC32)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MRWXACSTFXYYMV-FDDDBJFASA-N | CAS Common Chemistry |
| Melting Point | 181 °C | CAS Common Chemistry |
| Name | Nebularine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 113.52000000000001 Ų | RDKit |
| 113.52 Ų | RDKit | |
| 119.0 Ų | chempirical lib | |
| LogP | -1.5622000000000007 | RDKit |
| -1.5622 | RDKit | |
| Molar Refractivity | 58.33240000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 252.085854864 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 = 252.23 g/mol. Edit any field — others recompute live.
