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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
Names and Synonyms:
Azacytidine
1,3,5-Triazin-2(1H)-one, 4-amino-1-β-D-ribofuranosyl-
s-Triazin-2(1H)-one, 4-amino-1-β-D-ribofuranosyl-
4-Amino-1-β-D-ribofuranosyl-1,3,5-triazin-2(1H)-one
Antibiotic U 18496
5-Azacytidine
U 18496
NSC 102816
Azacitidine
Azacytidine
NSC 103-627
5-AZCR
Mylosar
5-AC
WR 183027
5-AzaC
5-AZC
Ladakamycin
Ledakamycin
Vidaza
CC 486
5-Azacitidine
Identifiers:
SMILES:
N=c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1
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
Key Properties
Melting Point
228-230 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.21 g/mol | CAS Common Chemistry |
| 244.20700000000002 g/mol | RDKit | |
| 244.080769484 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 |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 144.71000000000004 Ų | RDKit |
| LogP | -2.9253299999999998 | RDKit |
| Molar Refractivity | 50.55090000000002 | RDKit |
