Back to Search
Molecule
Azathioprine
CAS: 446-86-6 · C9H7N7O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 446-86-6
- Molecular Formula
- C9H7N7O2S
- Molecular Mass
- 277.27 g/mol
Identifiers
CAS Registry Number
446-86-6
SMILES
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChI Key
LMEKQMALGUDUQG-UHFFFAOYSA-N
InChI
InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)
Names and Synonyms
- Azathioprine Common Name
- 9H-Purine, 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]- Synonym
- Purine, 6-[(1-methyl-4-nitroimidazol-5-yl)thio]- Synonym
- 1H-Purine, 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]- Synonym
- 6-[(1-Methyl-4-nitro-1H-imidazol-5-yl)thio]-9H-purine Synonym
- NSC 39084 Synonym
- Azathioprine Synonym
- Azothioprine Synonym
- Imuran Synonym
- 6-(1-Methyl-4-nitroimidazol-5-yl)thiopurine Synonym
- 6-(1-Methyl-4-nitromidazol-5-ylthio)purine Synonym
- Muran Synonym
- BW 57-322 Synonym
- Imurel Synonym
- Imurek Synonym
- Azathioprin Synonym
- Azanin Synonym
- Azoran Synonym
- Azamune Synonym
- Azathropine Synonym
- Azafor Synonym
- Azasan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.27 g/mol | CAS Common Chemistry |
| 277.269 g/mol | RDKit | |
| 279.155 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1N=CN(C1SC2=NC=NC=3N=CNC32)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=LMEKQMALGUDUQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 243.5 °C | CAS Common Chemistry |
| Name | Azathioprine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 115.42 Ų | RDKit |
| 111.74 Ų | chempirical lib | |
| LogP | 1.1457999999999997 | RDKit |
| 1.1458 | RDKit | |
| Molar Refractivity | 65.66910000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 277.038193464 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 = 277.27 g/mol. Edit any field — others recompute live.
