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Molecule
Adenosine, N-Benzoyl-5′-O-[Bis(4-Methoxyphenyl)Phenylmethyl]-2′-Deoxy-, 3′-[2-Cyanoethyl N,N-Bis(1-Methylethyl)Phosphoramidite]
CAS: 98796-53-3 · C47H52N7O7P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98796-53-3
- Molecular Formula
- C47H52N7O7P
- Molecular Mass
- 857.95 g/mol
Identifiers
CAS Registry Number
98796-53-3
SMILES
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N=C(O)c5ccccc5)ncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChI Key
GGDNKEQZFSTIMJ-AKWFTNRHSA-N
InChI
InChI=1S/C47H52N7O7P/c1-32(2)54(33(3)4)62(59-27-13-26-48)61-40-28-42(53-31-51-43-44(49-30-50-45(43)53)52-46(55)34-14-9-7-10-15-34)60-41(40)29-58-47(35-16-11-8-12-17-35,36-18-22-38(56-5)23-19-36)37-20-24-39(57-6)25-21-37/h7-12,14-25,30-33,40-42H,13,27-29H2,1-6H3,(H,49,50,52,55)/t40-,41+,42+,62?/m0/s1
Names and Synonyms
- Adenosine, N-Benzoyl-5′-O-[Bis(4-Methoxyphenyl)Phenylmethyl]-2′-Deoxy-, 3′-[2-Cyanoethyl N,N-Bis(1-Methylethyl)Phosphoramidite] Systematic Name
- Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite] Synonym
- Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-, 3′-[2-cyanoethyl bis(1-methylethyl)phosphoramidite] Synonym
- DA-CE phosphoramidite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 857.95 g/mol | CAS Common Chemistry |
| 857.949 g/mol | RDKit | |
| 858.957 g/mol | chempirical lib | |
| Canonical SMILES | N#CCCOP(OC1CC(OC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4)N5C=NC=6C(=NC=NC65)NC(=O)C=7C=CC=CC7)N(C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C47H52N7O7P/c1-32(2)54(33(3)4)62(59-27-13-26-48)61-40-28-42(53-31-51-43-44(49-30-50-45(43)53)52-46(55)34-14-9-7-10-15-34)60-41(40)29-58-47(35-16-11-8-12-17-35,36-18-22-38(56-5)23-19-36)37-20-24-39(57-6)25-21-37/h7-12,14-25,30-33,40-42H,13,27-29H2,1-6H3,(H,49,50,52,55)/t40-,41+,42+,62?/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GGDNKEQZFSTIMJ-AKWFTNRHSA-N | CAS Common Chemistry |
| Name | Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite] | CAS Common Chemistry |
| Heavy Atom Count | 62 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| 12 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 158.60000000000002 Ų | RDKit |
| 158.6 Ų | RDKit | |
| 165.65 Ų | chempirical lib | |
| LogP | 9.437180000000001 | RDKit |
| 9.4372 | RDKit | |
| Molar Refractivity | 237.46779999999924 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3404 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 857.366583634 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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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 = 857.95 g/mol. Edit any field — others recompute live.
