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Molecule
5-Aza-2′-Deoxycytidine
CAS: 2353-33-5 · C8H12N4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2353-33-5
- Molecular Formula
- C8H12N4O4
- Molecular Mass
- 228.21 g/mol
Identifiers
CAS Registry Number
2353-33-5
SMILES
N=c1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1
InChI Key
XAUDJQYHKZQPEU-KVQBGUIXSA-N
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
Names and Synonyms
- 5-Aza-2′-Deoxycytidine Systematic Name
- 1,3,5-Triazin-2(1H)-one, 4-amino-1-(2-deoxy-β-D-erythro-pentofuranosyl)- Synonym
- s-Triazin-2(1H)-one, 4-amino-1-(2-deoxy-β-D-erythro-pentofuranosyl)- Synonym
- 4-Amino-1-(2-deoxy-β-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one Synonym
- 5-Aza-2′-deoxycytidine Synonym
- 5-Azadeoxycytidine Synonym
- 2-Desoxy-5-azacytidine Synonym
- 2′-Deoxy-5-azacytidine Synonym
- Decitabine Synonym
- NSC 127716 Synonym
- DAC Synonym
- Dacogen Synonym
- β-Decitabine Synonym
- 5-Aza-2-deoxycytidine Synonym
- 4-Amino-1-(2-deoxy-β-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one Synonym
- A 2232 Synonym
- NSC127716 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.21 g/mol | CAS Common Chemistry |
| 228.20799999999997 g/mol | RDKit | |
| 228.208 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 |
| 7 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 124.48000000000002 Ų | RDKit |
| 124.48 Ų | RDKit | |
| 118.64 Ų | chempirical lib | |
| LogP | -1.8961300000000003 | RDKit |
| -1.8961 | RDKit | |
| Molar Refractivity | 49.16110000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 228.085854864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 228.21 g/mol. Edit any field — others recompute live.
