Back to Search
Molecule
Ibacitabine
CAS: 611-53-0 · C9H12IN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 611-53-0
- Molecular Formula
- C9H12IN3O4
- Molecular Mass
- 353.12 g/mol
Identifiers
CAS Registry Number
611-53-0
SMILES
N=c1nc(O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I
InChI Key
WEVJJMPVVFNAHZ-RRKCRQDMSA-N
InChI
InChI=1S/C9H12IN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1
Names and Synonyms
- Ibacitabine Common Name
- Cytidine, 2′-deoxy-5-iodo- Synonym
- 2′-Deoxy-5-iodocytidine Synonym
- 5-Iodo-2′-deoxycytidine Synonym
- 5-Iododeoxycytidine Synonym
- Ibacitabine Synonym
- NSC 527083 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 353.12 g/mol | CAS Common Chemistry |
| 353.116 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ibacitabine | CAS Common Chemistry |
| Canonical SMILES | O=C1N=C(N)C(I)=CN1C2OC(CO)C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12IN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WEVJJMPVVFNAHZ-RRKCRQDMSA-N | CAS Common Chemistry |
| Melting Point | 185-188 °C | CAS Common Chemistry |
| Name | Ibacitabine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.59 Ų | RDKit |
| 106.28 Ų | chempirical lib | |
| LogP | -0.6865300000000003 | RDKit |
| -0.6865 | RDKit | |
| Molar Refractivity | 64.08310000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 352.98725386399997 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 = 353.12 g/mol. Edit any field — others recompute live.
