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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
Loading 3D structure...
Basic Information
CAS Registry Number:
98796-51-1
Molecular Formula:
C40H49N4O8P
Molecular Mass:
744.83 g/mol
Names and Synonyms:
Thymidine, 5′-O-[Bis(4-Methoxyphenyl)Phenylmethyl]-, 3′-[2-Cyanoethyl N,N-Bis(1-Methylethyl)Phosphoramidite]
Thymidine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite]
Thymidine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-, 3′-[2-cyanoethyl bis(1-methylethyl)phosphoramidite]
DMT-dT phosphoramidite
5′-O-DMT-thymidine 3′-CE phosphoramidite
DT-CE phosphoramidite
5′-O-(4,4′-Dimethoxytriyl)thymidine 3′-(2-cyanoethyl)-N,N-diisopropylphosphoramidite
5′-O-(4,4′-Dimethoxytrityl)thymidine 3′-(2-cyanoethyl-N,N-diisopropylphosphoramidite)
Thymidine phosphoramidite
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 744.83 g/mol | CAS Common Chemistry |
| 744.8260000000002 g/mol | RDKit | |
| 744.328801158 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 137.53 Ų | RDKit |
| LogP | 7.231900000000008 | RDKit |
| Molar Refractivity | 201.77579999999935 | RDKit |
