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Molecule
5′-O-(4,4′-Dimethoxytrityl)Thymidine
CAS: 40615-39-2 · C31H32N2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 40615-39-2
- Molecular Formula
- C31H32N2O7
- Molecular Mass
- 544.60 g/mol
Identifiers
CAS Registry Number
40615-39-2
SMILES
COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(O)nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChI Key
UBTJZUKVKGZHAD-UPRLRBBYSA-N
InChI
InChI=1S/C31H32N2O7/c1-20-18-33(30(36)32-29(20)35)28-17-26(34)27(40-28)19-39-31(21-7-5-4-6-8-21,22-9-13-24(37-2)14-10-22)23-11-15-25(38-3)16-12-23/h4-16,18,26-28,34H,17,19H2,1-3H3,(H,32,35,36)/t26-,27+,28+/m0/s1
Names and Synonyms
- 5′-O-(4,4′-Dimethoxytrityl)Thymidine Systematic Name
- Thymidine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]- Synonym
- Thymidine, 5′-O-[α,α-bis(p-methoxyphenyl)benzyl]- Synonym
- 5′-O-[Bis(4-methoxyphenyl)phenylmethyl]thymidine Synonym
- 5′-O-(Di-p-methoxytrityl)thymidine Synonym
- 5′-O-(4,4′-Dimethoxytrityl)thymidine Synonym
- 5′-O-(4,4′-Dimethoxytrityl)-2′-deoxythymidine Synonym
- 5′-O-(p,p′-Dimethoxytrityl)thymidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 544.60 g/mol | CAS Common Chemistry |
| 544.6040000000003 g/mol | RDKit | |
| 544.604 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)N(C=C1C)C2OC(COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5)C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C31H32N2O7/c1-20-18-33(30(36)32-29(20)35)28-17-26(34)27(40-28)19-39-31(21-7-5-4-6-8-21,22-9-13-24(37-2)14-10-22)23-11-15-25(38-3)16-12-23/h4-16,18,26-28,34H,17,19H2,1-3H3,(H,32,35,36)/t26-,27+,28+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UBTJZUKVKGZHAD-UPRLRBBYSA-N | CAS Common Chemistry |
| Melting Point | 122-124 °C | CAS Common Chemistry |
| Name | 5′-O-(4,4′-Dimethoxytrityl)thymidine | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 112.27000000000001 Ų | RDKit |
| 112.27 Ų | RDKit | |
| 118.81 Ų | chempirical lib | |
| LogP | 3.9316200000000032 | RDKit |
| 3.9316 | RDKit | |
| 4.2 | chempirical lib | |
| Molar Refractivity | 147.69659999999976 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2903 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 544.2209513639999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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| Shift (ppm) | DEPT | Assignment |
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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 = 544.60 g/mol. Edit any field — others recompute live.
