Back to Search
5-Aza-2′-Deoxycytidine
CAS: 2353-33-5 | C8H12N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2353-33-5
Molecular Formula:
C8H12N4O4
Molecular Mass:
228.21 g/mol
Names and Synonyms:
5-Aza-2′-Deoxycytidine
1,3,5-Triazin-2(1H)-one, 4-amino-1-(2-deoxy-β-D-erythro-pentofuranosyl)-
s-Triazin-2(1H)-one, 4-amino-1-(2-deoxy-β-D-erythro-pentofuranosyl)-
4-Amino-1-(2-deoxy-β-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one
5-Aza-2′-deoxycytidine
5-Azadeoxycytidine
2-Desoxy-5-azacytidine
2′-Deoxy-5-azacytidine
Decitabine
NSC 127716
DAC
Dacogen
β-Decitabine
5-Aza-2-deoxycytidine
4-Amino-1-(2-deoxy-β-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one
A 2232
NSC127716
Identifiers:
SMILES:
N=c1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1
InChI:
InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1
Key Properties
Melting Point
198-199 °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 | 228.21 g/mol | CAS Common Chemistry |
| 228.20799999999997 g/mol | RDKit | |
| 228.085854864 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N=CN1C2OC(CO)C(O)C2)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XAUDJQYHKZQPEU-KVQBGUIXSA-N | CAS Common Chemistry |
| Melting Point | 198-199 °C (decomp) | CAS Common Chemistry |
| Name | 5-Aza-2′-deoxycytidine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 124.48000000000002 Ų | RDKit |
| LogP | -1.8961300000000003 | RDKit |
| Molar Refractivity | 49.16110000000002 | RDKit |
