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N-Benzoyl-5′-O-(4,4′-Dimethoxytrityl)-2′-Deoxycytidine
CAS: 67219-55-0 | C37H35N3O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67219-55-0
Molecular Formula:
C37H35N3O7
Molecular Mass:
633.70 g/mol
Names and Synonyms:
N-Benzoyl-5′-O-(4,4′-Dimethoxytrityl)-2′-Deoxycytidine
Cytidine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-
Cytidine, N-benzoyl-5′-O-[α,α-bis(p-methoxyphenyl)benzyl]-2′-deoxy-
N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxycytidine
N-Benzoyl-5′-O-(4,4′-dimethoxytrityl)-2′-deoxycytidine
N4-Benzoyl-5′-O-(4,4′-dimethoxytrityl)-2′-deoxycytidine
Identifiers:
SMILES:
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=NC(=O)c4ccccc4)nc3O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChI:
InChI=1S/C37H35N3O7/c1-44-29-17-13-27(14-18-29)37(26-11-7-4-8-12-26,28-15-19-30(45-2)20-16-28)46-24-32-31(41)23-34(47-32)40-22-21-33(39-36(40)43)38-35(42)25-9-5-3-6-10-25/h3-22,31-32,34,41H,23-24H2,1-2H3,(H,38,39,42,43)/t31-,32+,34+/m0/s1
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 | 633.70 g/mol | CAS Common Chemistry |
| 633.7010000000002 g/mol | RDKit | |
| 633.24750046 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(C=CN1C2OC(COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5)C(O)C2)NC(=O)C=6C=CC=CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C37H35N3O7/c1-44-29-17-13-27(14-18-29)37(26-11-7-4-8-12-26,28-15-19-30(45-2)20-16-28)46-24-32-31(41)23-34(47-32)40-22-21-33(39-36(40)43)38-35(42)25-9-5-3-6-10-25/h3-22,31-32,34,41H,23-24H2,1-2H3,(H,38,39,42,43)/t31-,32+,34+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MYSNCIZBPUPZMQ-VOTWKOMSSA-N | CAS Common Chemistry |
| Name | N-Benzoyl-5′-O-(4,4′-dimethoxytrityl)-2′-deoxycytidine | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 124.63000000000001 Ų | RDKit |
| LogP | 5.004100000000005 | RDKit |
| Molar Refractivity | 173.02509999999955 | RDKit |
