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Molecule
Uridine, 5′-O-[Bis(4-Methoxyphenyl)Phenylmethyl]-2′-Deoxy-, 3′-[2-Cyanoethyl N,N-Bis(1-Methylethyl)Phosphoramidite]
CAS: 109389-30-2 · C39H47N4O8P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 109389-30-2
- Molecular Formula
- C39H47N4O8P
- Molecular Mass
- 730.80 g/mol
Identifiers
CAS Registry Number
109389-30-2
SMILES
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(O)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChI Key
ZGJUDTLSWZPIDW-MVFNBKNKSA-N
InChI
InChI=1S/C39H47N4O8P/c1-27(2)43(28(3)4)52(49-24-10-22-40)51-34-25-37(42-23-21-36(44)41-38(42)45)50-35(34)26-48-39(29-11-8-7-9-12-29,30-13-17-32(46-5)18-14-30)31-15-19-33(47-6)20-16-31/h7-9,11-21,23,27-28,34-35,37H,10,24-26H2,1-6H3,(H,41,44,45)/t34-,35+,37+,52?/m0/s1
Names and Synonyms
- Uridine, 5′-O-[Bis(4-Methoxyphenyl)Phenylmethyl]-2′-Deoxy-, 3′-[2-Cyanoethyl N,N-Bis(1-Methylethyl)Phosphoramidite] Synonym
- Uridine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite] Synonym
- Uridine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-, 3′-[2-cyanoethyl bis(1-methylethyl)phosphoramidite] Synonym
- 5′-O-(4,4′-Dimethoxytrityl)-2′-deoxyuridine-3′-O-[O-(2-cyanoethyl)-N,N′-diisopropylphosphoramidite] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 730.80 g/mol | CAS Common Chemistry |
| 730.7990000000003 g/mol | RDKit | |
| 730.799 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(=O)NC5=O)N(C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C39H47N4O8P/c1-27(2)43(28(3)4)52(49-24-10-22-40)51-34-25-37(42-23-21-36(44)41-38(42)45)50-35(34)26-48-39(29-11-8-7-9-12-29,30-13-17-32(46-5)18-14-30)31-15-19-33(47-6)20-16-31/h7-9,11-21,23,27-28,34-35,37H,10,24-26H2,1-6H3,(H,41,44,45)/t34-,35+,37+,52?/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZGJUDTLSWZPIDW-MVFNBKNKSA-N | CAS Common Chemistry |
| Name | Uridine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite] | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| 11 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 137.53 Ų | RDKit |
| 145.64 Ų | chempirical lib | |
| LogP | 6.9234800000000085 | RDKit |
| 6.9235 | RDKit | |
| Molar Refractivity | 197.03879999999938 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4103 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 730.313151094 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 = 730.80 g/mol. Edit any field — others recompute live.
