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Molecule
Azacytidine
CAS: 320-67-2 · C8H12N4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 320-67-2
- Molecular Formula
- C8H12N4O5
- Molecular Mass
- 244.21 g/mol
Identifiers
CAS Registry Number
320-67-2
SMILES
N=c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1
InChI Key
NMUSYJAQQFHJEW-KVTDHHQDSA-N
InChI
InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1
Names and Synonyms
- Azacytidine Common Name
- 1,3,5-Triazin-2(1H)-one, 4-amino-1-β-D-ribofuranosyl- Synonym
- s-Triazin-2(1H)-one, 4-amino-1-β-D-ribofuranosyl- Synonym
- 4-Amino-1-β-D-ribofuranosyl-1,3,5-triazin-2(1H)-one Synonym
- Antibiotic U 18496 Synonym
- 5-Azacytidine Synonym
- U 18496 Synonym
- NSC 102816 Synonym
- Azacitidine Synonym
- Azacytidine Synonym
- NSC 103-627 Synonym
- 5-AZCR Synonym
- Mylosar Synonym
- 5-AC Synonym
- WR 183027 Synonym
- 5-AzaC Synonym
- 5-AZC Synonym
- Ladakamycin Synonym
- Ledakamycin Synonym
- Vidaza Synonym
- CC 486 Synonym
- 5-Azacitidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.21 g/mol | CAS Common Chemistry |
| 244.20700000000002 g/mol | RDKit | |
| 244.207 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N=CN1C2OC(CO)C(O)C2O)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NMUSYJAQQFHJEW-KVTDHHQDSA-N | CAS Common Chemistry |
| Melting Point | 228-230 °C (decomp) | CAS Common Chemistry |
| Name | Azacytidine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 144.71000000000004 Ų | RDKit |
| 144.71 Ų | RDKit | |
| 138.87 Ų | chempirical lib | |
| LogP | -2.9253299999999998 | RDKit |
| -2.9253 | RDKit | |
| Molar Refractivity | 50.55090000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 244.080769484 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.
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MW = 244.21 g/mol. Edit any field — others recompute live.
