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Molecule
N-Benzoyl-5′-O-[Bis(4-Methoxyphenyl)Phenylmethyl]-2′-Deoxyadenosine
CAS: 64325-78-6 · C38H35N5O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 64325-78-6
- Molecular Formula
- C38H35N5O6
- Molecular Mass
- 657.73 g/mol
Identifiers
CAS Registry Number
64325-78-6
SMILES
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N=C(O)c5ccccc5)ncnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChI Key
LPICNYATEWGYHI-WIHCDAFUSA-N
InChI
InChI=1S/C38H35N5O6/c1-46-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(47-2)20-16-28)48-22-32-31(44)21-33(49-32)43-24-41-34-35(39-23-40-36(34)43)42-37(45)25-9-5-3-6-10-25/h3-20,23-24,31-33,44H,21-22H2,1-2H3,(H,39,40,42,45)/t31-,32+,33+/m0/s1
Names and Synonyms
- N-Benzoyl-5′-O-[Bis(4-Methoxyphenyl)Phenylmethyl]-2′-Deoxyadenosine Systematic Name
- Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy- Synonym
- Adenosine, N-benzoyl-5′-O-[α,α-bis(p-methoxyphenyl)benzyl]-2′-deoxy- Synonym
- N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxyadenosine Synonym
- 5′-O-(Dimethoxytrityl)-N-benzoyldeoxyadenosine Synonym
- N6-Benzoyl-5′-O-(dimethoxytrityl)deoxyadenosine Synonym
- 5′-O-(Dimethoxytrityl)-N6-benzoyl-2′-deoxyadenosine Synonym
- N6-Benzoyl-5′-O-(4,4′-dimethoxytrityl)-2′-deoxyadenosine Synonym
- N6-Benzoyl-5′-O-(4,4′-dimethoxytrityl)-2′-deoxyadenosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 657.73 g/mol | CAS Common Chemistry |
| 657.7270000000002 g/mol | RDKit | |
| 657.727 g/mol | RDKit | |
| 658.735 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=NC=NC2=C1N=CN2C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6)C(O)C3)C=7C=CC=CC7 | CAS Common Chemistry |
| InChI | InChI=1S/C38H35N5O6/c1-46-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(47-2)20-16-28)48-22-32-31(44)21-33(49-32)43-24-41-34-35(39-23-40-36(34)43)42-37(45)25-9-5-3-6-10-25/h3-20,23-24,31-33,44H,21-22H2,1-2H3,(H,39,40,42,45)/t31-,32+,33+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LPICNYATEWGYHI-WIHCDAFUSA-N | CAS Common Chemistry |
| Name | N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxyadenosine | CAS Common Chemistry |
| Heavy Atom Count | 49 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 133.34 Ų | RDKit |
| 138.82 Ų | chempirical lib | |
| LogP | 6.136900000000007 | RDKit |
| 6.1369 | RDKit | |
| Molar Refractivity | 183.38859999999954 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| Exact Mass | 657.25873384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 657.73 g/mol. Edit any field — others recompute live.
