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Molecule
Guanosine, 5′-O-[Bis(4-Methoxyphenyl)Phenylmethyl]-2′-Deoxy-N-(2-Methyl-1-Oxopropyl)-, 3′-[2-Cyanoethyl N,N-Bis(1-Methylethyl)Phosphoramidite]
CAS: 93183-15-4 · C44H54N7O8P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 93183-15-4
- Molecular Formula
- C44H54N7O8P
- Molecular Mass
- 839.93 g/mol
Identifiers
CAS Registry Number
93183-15-4
SMILES
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(O)nc(N=C(O)C(C)C)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChI Key
FDRMKYVTIFSDPR-MMROLVBFSA-N
InChI
InChI=1S/C44H54N7O8P/c1-28(2)41(52)48-43-47-40-39(42(53)49-43)46-27-50(40)38-25-36(59-60(57-24-12-23-45)51(29(3)4)30(5)6)37(58-38)26-56-44(31-13-10-9-11-14-31,32-15-19-34(54-7)20-16-32)33-17-21-35(55-8)22-18-33/h9-11,13-22,27-30,36-38H,12,24-26H2,1-8H3,(H2,47,48,49,52,53)/t36-,37+,38+,60?/m0/s1
Names and Synonyms
- Guanosine, 5′-O-[Bis(4-Methoxyphenyl)Phenylmethyl]-2′-Deoxy-N-(2-Methyl-1-Oxopropyl)-, 3′-[2-Cyanoethyl N,N-Bis(1-Methylethyl)Phosphoramidite] Synonym
- Guanosine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-N-(2-methyl-1-oxopropyl)-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite] Synonym
- Guanosine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-N-(2-methyl-1-oxopropyl)-, 3′-[2-cyanoethyl bis(1-methylethyl)phosphoramidite] Synonym
- 5′-Dimethoxytrityl-N-isobutyryl-2′-deoxyguanosine,3′-[(2-cyanoethyl)-(N,N-diisopropyl)]-phosphoramidite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 839.93 g/mol | CAS Common Chemistry |
| 839.931 g/mol | RDKit | |
| 840.939 g/mol | chempirical lib | |
| Canonical SMILES | N#CCCOP(OC1CC(OC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4)N5C=NC=6C(=O)N=C(NC(=O)C(C)C)NC65)N(C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C44H54N7O8P/c1-28(2)41(52)48-43-47-40-39(42(53)49-43)46-27-50(40)38-25-36(59-60(57-24-12-23-45)51(29(3)4)30(5)6)37(58-38)26-56-44(31-13-10-9-11-14-31,32-15-19-34(54-7)20-16-32)33-17-21-35(55-8)22-18-33/h9-11,13-22,27-30,36-38H,12,24-26H2,1-8H3,(H2,47,48,49,52,53)/t36-,37+,38+,60?/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FDRMKYVTIFSDPR-MMROLVBFSA-N | CAS Common Chemistry |
| Name | Guanosine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-N-(2-methyl-1-oxopropyl)-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite] | CAS Common Chemistry |
| Heavy Atom Count | 60 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| 13 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 178.82999999999998 Ų | RDKit |
| 178.83 Ų | RDKit | |
| 185.88 Ų | chempirical lib | |
| LogP | 8.750480000000005 | RDKit |
| 8.7505 | RDKit | |
| Molar Refractivity | 228.4265999999993 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4318 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 839.3771483180001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
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 = 839.93 g/mol. Edit any field — others recompute live.
