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Molecule
N-Benzoylcytidine
CAS: 13089-48-0 · C16H17N3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13089-48-0
- Molecular Formula
- C16H17N3O6
- Molecular Mass
- 347.33 g/mol
Identifiers
CAS Registry Number
13089-48-0
SMILES
O=C(N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1)c1ccccc1
InChI Key
BNXBRFDWSPXODM-BPGGGUHBSA-N
InChI
InChI=1S/C16H17N3O6/c20-8-10-12(21)13(22)15(25-10)19-7-6-11(18-16(19)24)17-14(23)9-4-2-1-3-5-9/h1-7,10,12-13,15,20-22H,8H2,(H,17,18,23,24)/t10-,12-,13-,15-/m1/s1
Names and Synonyms
- N-Benzoylcytidine Common Name
- Cytidine, N-benzoyl- Synonym
- Benzamide, N-(1,2-dihydro-2-oxo-1-β-D-ribofuranosyl-4-pyrimidinyl)- Synonym
- N-Benzoylcytidine Synonym
- N6-Benzoylcytidine Synonym
- N4-Benzoylcytidine Synonym
- NSC 242979 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 347.33 g/mol | CAS Common Chemistry |
| 347.32700000000006 g/mol | RDKit | |
| 347.327 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(C=CN1C2OC(CO)C(O)C2O)NC(=O)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H17N3O6/c20-8-10-12(21)13(22)15(25-10)19-7-6-11(18-16(19)24)17-14(23)9-4-2-1-3-5-9/h1-7,10,12-13,15,20-22H,8H2,(H,17,18,23,24)/t10-,12-,13-,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BNXBRFDWSPXODM-BPGGGUHBSA-N | CAS Common Chemistry |
| Melting Point | 232 °C (decomp) | CAS Common Chemistry |
| Name | N-Benzoylcytidine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 137.40000000000003 Ų | RDKit |
| 137.4 Ų | RDKit | |
| 143.94 Ų | chempirical lib | |
| LogP | -1.0587000000000004 | RDKit |
| -1.0587 | RDKit | |
| Molar Refractivity | 83.23670000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 347.11173526400006 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 = 347.33 g/mol. Edit any field — others recompute live.
