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Molecule
N4-Benzoyl-2′-Deoxycytidine
CAS: 4836-13-9 · C16H17N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4836-13-9
- Molecular Formula
- C16H17N3O5
- Molecular Mass
- 331.33 g/mol
Identifiers
CAS Registry Number
4836-13-9
SMILES
O=C(N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1)c1ccccc1
InChI Key
MPSJHJFNKMUKCN-OUCADQQQSA-N
InChI
InChI=1S/C16H17N3O5/c20-9-12-11(21)8-14(24-12)19-7-6-13(18-16(19)23)17-15(22)10-4-2-1-3-5-10/h1-7,11-12,14,20-21H,8-9H2,(H,17,18,22,23)/t11-,12+,14+/m0/s1
Names and Synonyms
- N4-Benzoyl-2′-Deoxycytidine Synonym
- Cytidine, N-benzoyl-2′-deoxy- Synonym
- Benzamide, N-[1-(2-deoxy-β-D-erythro-pentofuranosyl)-1,2-dihydro-2-oxo-4-pyrimidinyl]- Synonym
- N-Benzoyl-2′-deoxycytidine Synonym
- N4-Benzoyl-2′-deoxycytidine Synonym
- N4-Benzoyldeoxycytidine Synonym
- 4-N-Benzoyldeoxycytidine Synonym
- N-Benzoyldeoxycytidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 331.33 g/mol | CAS Common Chemistry |
| 331.32800000000003 g/mol | RDKit | |
| 331.328 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(C=CN1C2OC(CO)C(O)C2)NC(=O)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H17N3O5/c20-9-12-11(21)8-14(24-12)19-7-6-13(18-16(19)23)17-15(22)10-4-2-1-3-5-10/h1-7,11-12,14,20-21H,8-9H2,(H,17,18,22,23)/t11-,12+,14+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MPSJHJFNKMUKCN-OUCADQQQSA-N | CAS Common Chemistry |
| Melting Point | 230 °C (decomp) | CAS Common Chemistry |
| Name | N4-Benzoyl-2′-deoxycytidine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 117.17000000000002 Ų | RDKit |
| 117.17 Ų | RDKit | |
| 123.71 Ų | chempirical lib | |
| LogP | -0.029500000000000526 | RDKit |
| -0.0295 | RDKit | |
| Molar Refractivity | 81.84690000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 331.11682064400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 331.33 g/mol. Edit any field — others recompute live.
