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Molecule
Cytidine, N-Benzoyl-5′-O-[Bis(4-Methoxyphenyl)Phenylmethyl]-2′-Deoxy-, 3′-[2-Cyanoethyl N,N-Bis(1-Methylethyl)Phosphoramidite]
CAS: 102212-98-6 · C46H52N5O8P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 102212-98-6
- Molecular Formula
- C46H52N5O8P
- Molecular Mass
- 833.92 g/mol
Identifiers
CAS Registry Number
102212-98-6
SMILES
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=NC(=O)c4ccccc4)nc3O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChI Key
PGTNFMKLGRFZDX-SALLYJDFSA-N
InChI
InChI=1S/C46H52N5O8P/c1-32(2)51(33(3)4)60(57-29-13-27-47)59-40-30-43(50-28-26-42(49-45(50)53)48-44(52)34-14-9-7-10-15-34)58-41(40)31-56-46(35-16-11-8-12-17-35,36-18-22-38(54-5)23-19-36)37-20-24-39(55-6)25-21-37/h7-12,14-26,28,32-33,40-41,43H,13,29-31H2,1-6H3,(H,48,49,52,53)/t40-,41+,43+,60?/m0/s1
Names and Synonyms
- Cytidine, N-Benzoyl-5′-O-[Bis(4-Methoxyphenyl)Phenylmethyl]-2′-Deoxy-, 3′-[2-Cyanoethyl N,N-Bis(1-Methylethyl)Phosphoramidite] Synonym
- Cytidine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite] Synonym
- Cytidine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-, 3′-[2-cyanoethyl bis(1-methylethyl)phosphoramidite] Synonym
- N4-Benzoyl-5′-O-(4,4′-dimethoxytrityl)-2′-deoxycytidine-3′-O-[O-(2-cyanoethyl)-N,N′-diisopropylphosphoramidite] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 833.92 g/mol | CAS Common Chemistry |
| 833.9230000000001 g/mol | RDKit | |
| 833.923 g/mol | RDKit | |
| Canonical SMILES | N#CCCOP(OC1CC(OC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4)N5C=CC(=NC5=O)NC(=O)C=6C=CC=CC6)N(C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C46H52N5O8P/c1-32(2)51(33(3)4)60(57-29-13-27-47)59-40-30-43(50-28-26-42(49-45(50)53)48-44(52)34-14-9-7-10-15-34)58-41(40)31-56-46(35-16-11-8-12-17-35,36-18-22-38(54-5)23-19-36)37-20-24-39(55-6)25-21-37/h7-12,14-26,28,32-33,40-41,43H,13,29-31H2,1-6H3,(H,48,49,52,53)/t40-,41+,43+,60?/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PGTNFMKLGRFZDX-SALLYJDFSA-N | CAS Common Chemistry |
| Name | Cytidine, 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 | 60 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| 11 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 149.89000000000001 Ų | RDKit |
| 149.89 Ų | RDKit | |
| 158.0 Ų | chempirical lib | |
| LogP | 8.304380000000007 | RDKit |
| 8.3044 | RDKit | |
| Molar Refractivity | 227.10429999999928 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3478 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 833.355350254 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 833.92 g/mol. Edit any field — others recompute live.
