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Molecule
Thymidine, 5′-O-[Bis(4-Methoxyphenyl)Phenylmethyl]-, 3′-[2-Cyanoethyl N,N-Bis(1-Methylethyl)Phosphoramidite]
CAS: 98796-51-1 · C40H49N4O8P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98796-51-1
- Molecular Formula
- C40H49N4O8P
- Molecular Mass
- 744.83 g/mol
Identifiers
CAS Registry Number
98796-51-1
SMILES
COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(O)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChI Key
UNOTXUFIWPRZJX-CEXSRUIHSA-N
InChI
InChI=1S/C40H49N4O8P/c1-27(2)44(28(3)4)53(50-23-11-22-41)52-35-24-37(43-25-29(5)38(45)42-39(43)46)51-36(35)26-49-40(30-12-9-8-10-13-30,31-14-18-33(47-6)19-15-31)32-16-20-34(48-7)21-17-32/h8-10,12-21,25,27-28,35-37H,11,23-24,26H2,1-7H3,(H,42,45,46)/t35-,36+,37+,53?/m0/s1
Names and Synonyms
- Thymidine, 5′-O-[Bis(4-Methoxyphenyl)Phenylmethyl]-, 3′-[2-Cyanoethyl N,N-Bis(1-Methylethyl)Phosphoramidite] Systematic Name
- Thymidine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite] Synonym
- Thymidine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-, 3′-[2-cyanoethyl bis(1-methylethyl)phosphoramidite] Synonym
- DMT-dT phosphoramidite Synonym
- 5′-O-DMT-thymidine 3′-CE phosphoramidite Synonym
- DT-CE phosphoramidite Synonym
- 5′-O-(4,4′-Dimethoxytriyl)thymidine 3′-(2-cyanoethyl)-N,N-diisopropylphosphoramidite Synonym
- 5′-O-(4,4′-Dimethoxytrityl)thymidine 3′-(2-cyanoethyl-N,N-diisopropylphosphoramidite) Synonym
- Thymidine phosphoramidite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 744.83 g/mol | CAS Common Chemistry |
| 744.8260000000002 g/mol | RDKit | |
| 744.826 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=C(C(=O)NC5=O)C)N(C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C40H49N4O8P/c1-27(2)44(28(3)4)53(50-23-11-22-41)52-35-24-37(43-25-29(5)38(45)42-39(43)46)51-36(35)26-49-40(30-12-9-8-10-13-30,31-14-18-33(47-6)19-15-31)32-16-20-34(48-7)21-17-32/h8-10,12-21,25,27-28,35-37H,11,23-24,26H2,1-7H3,(H,42,45,46)/t35-,36+,37+,53?/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UNOTXUFIWPRZJX-CEXSRUIHSA-N | CAS Common Chemistry |
| Name | Thymidine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite] | CAS Common Chemistry |
| Heavy Atom Count | 53 | 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 | 7.231900000000008 | RDKit |
| 7.2319 | RDKit | |
| 6.57 | chempirical lib | |
| Molar Refractivity | 201.77579999999935 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.425 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 744.328801158 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 |
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200 ppm
180
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40
20
0 ppm
| 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 = 744.83 g/mol. Edit any field — others recompute live.
