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Nebularine
CAS: 550-33-4 | C10H12N4O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
550-33-4
Molecular Formula:
C10H12N4O4
Molecular Mass:
252.23 g/mol
Names and Synonyms:
Nebularine
9H-Purine, 9-β-D-ribofuranosyl-
Purine riboside
9-β-D-Ribofuranosyl-9H-purine
Nebularine
Ribosylpurine
9-β-D-Ribofuranosylpurine
NSC 65423
Isopurine, ribosyl-
Purinosine
Purine-9-β-D-ribofuranoside
9-β-D-Ribosyl-9H-purine
Desaminoadenosine
Identifiers:
SMILES:
OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O
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
Key Properties
Melting Point
181 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.23 g/mol | CAS Common Chemistry |
| 252.23000000000005 g/mol | RDKit | |
| 252.085854864 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 113.52000000000001 Ų | RDKit |
| LogP | -1.5622000000000007 | RDKit |
| Molar Refractivity | 58.33240000000003 | RDKit |
