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Molecule
Deoxycytidine
CAS: 951-77-9 · C9H13N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 951-77-9
- Molecular Formula
- C9H13N3O4
- Molecular Mass
- 227.22 g/mol
Identifiers
CAS Registry Number
951-77-9
SMILES
N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1
InChI Key
CKTSBUTUHBMZGZ-SHYZEUOFSA-N
InChI
InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
Names and Synonyms
- Deoxycytidine Common Name
- Cytidine, 2′-deoxy- Synonym
- Cytidine, deoxy- Synonym
- 2′-Deoxycytidine Synonym
- Cytosine deoxyribonucleoside Synonym
- Cytosine deoxyriboside Synonym
- Deoxycytidine Synonym
- Deoxyribose cytidine Synonym
- 2(1H)-Pyrimidinone, 4-amino-1-(2-deoxy-β-D-erythro-pentofuranosyl)- Synonym
- 4-Amino-1-(2-deoxy-β-D-erythro-pentofuranosyl)-2(1H)-pyrimidinone Synonym
- 1-(2-Deoxy-β-D-ribofuranosyl)cytosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.22 g/mol | CAS Common Chemistry |
| 227.21999999999997 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Deoxycytidine | CAS Common Chemistry |
| Canonical SMILES | O=C1N=C(N)C=CN1C2OC(CO)C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CKTSBUTUHBMZGZ-SHYZEUOFSA-N | CAS Common Chemistry |
| Melting Point | 201-203 °C | CAS Common Chemistry |
| Name | Deoxycytidine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.59000000000002 Ų | RDKit |
| 111.59 Ų | RDKit | |
| 106.28 Ų | chempirical lib | |
| LogP | -1.29113 | RDKit |
| -1.2911 | RDKit | |
| Molar Refractivity | 51.366100000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 227.090605896 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
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MW = 227.22 g/mol. Edit any field — others recompute live.
