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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
Names and Synonyms:
N-Benzoylcytidine
Cytidine, N-benzoyl-
Benzamide, N-(1,2-dihydro-2-oxo-1-β-D-ribofuranosyl-4-pyrimidinyl)-
N-Benzoylcytidine
N6-Benzoylcytidine
N4-Benzoylcytidine
NSC 242979
Identifiers:
SMILES:
O=C(N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1)c1ccccc1
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
Key Properties
Melting Point
232 °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 | 347.33 g/mol | CAS Common Chemistry |
| 347.32700000000006 g/mol | RDKit | |
| 347.11173526400006 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 |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 137.40000000000003 Ų | RDKit |
| LogP | -1.0587000000000004 | RDKit |
| Molar Refractivity | 83.23670000000001 | RDKit |
