Back to Search
Molecule
Deoxyinosine
CAS: 890-38-0 · C10H12N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 890-38-0
- Molecular Formula
- C10H12N4O4
- Molecular Mass
- 252.23 g/mol
Identifiers
CAS Registry Number
890-38-0
SMILES
OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O
InChI Key
VGONTNSXDCQUGY-RRKCRQDMSA-N
InChI
InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
Names and Synonyms
- Deoxyinosine Synonym
- Inosine, 2′-deoxy- Synonym
- 2′-Deoxyinosine Synonym
- Hypoxanthine, 9-(2-deoxy-β-D-erythro-pentofuranosyl)- Synonym
- Deoxyinosine Synonym
- 9-(2-Deoxy-β-D-erythro-pentofuranosyl)-1,9-dihydro-6H-purin-6-one Synonym
- 6H-Purin-6-one, 9-(2-deoxy-β-D-erythro-pentofuranosyl)-1,9-dihydro- Synonym
- Hypoxanthine deoxyriboside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.23 g/mol | CAS Common Chemistry |
| 252.23000000000002 g/mol | RDKit | |
| 253.238 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=CNC2=C1N=CN2C3OC(CO)C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VGONTNSXDCQUGY-RRKCRQDMSA-N | CAS Common Chemistry |
| Melting Point | >250 °C (decomp) | CAS Common Chemistry |
| Name | Deoxyinosine | 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 | -0.8274000000000001 | RDKit |
| -0.8274 | RDKit | |
| Molar Refractivity | 58.607400000000034 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
Convert
Quick conversion
MW = 252.23 g/mol. Edit any field — others recompute live.
