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Molecule
Didanosine
CAS: 69655-05-6 · C10H12N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 69655-05-6
- Molecular Formula
- C10H12N4O3
- Molecular Mass
- 236.23 g/mol
Identifiers
CAS Registry Number
69655-05-6
SMILES
OC[C@@H]1CC[C@H](n2cnc3c(O)ncnc32)O1
InChI Key
BXZVVICBKDXVGW-NKWVEPMBSA-N
InChI
InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1
Names and Synonyms
- Didanosine Common Name
- Inosine, 2′,3′-dideoxy- Synonym
- 2′,3′-Dideoxyinosine Synonym
- NSC 612049 Synonym
- Didanosine Synonym
- BMY 40900 Synonym
- DdI Synonym
- Videx Synonym
- Dideoxyinosine Synonym
- DdI (nucleoside) Synonym
- Videx EC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.23 g/mol | CAS Common Chemistry |
| 236.23100000000002 g/mol | RDKit | |
| 236.231 g/mol | RDKit | |
| 237.239 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=CNC2=C1N=CN2C3OC(CO)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BXZVVICBKDXVGW-NKWVEPMBSA-N | CAS Common Chemistry |
| Melting Point | 160-163 °C | CAS Common Chemistry |
| Name | Didanosine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 93.29 Ų | RDKit |
| 98.77 Ų | chempirical lib | |
| LogP | 0.20180000000000003 | RDKit |
| 0.2018 | RDKit | |
| Molar Refractivity | 57.217600000000026 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 236.090940244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 236.23 g/mol. Edit any field — others recompute live.
