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Molecule
5′-O-[Bis(4-Methoxyphenyl)Phenylmethyl]-2′-Deoxy-N-(2-Methyl-1-Oxopropyl)Guanosine
CAS: 68892-41-1 · C35H37N5O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68892-41-1
- Molecular Formula
- C35H37N5O7
- Molecular Mass
- 639.71 g/mol
Identifiers
CAS Registry Number
68892-41-1
SMILES
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(O)nc(N=C(O)C(C)C)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChI Key
RMQXDNUKLIDXOS-ZGIBFIJWSA-N
InChI
InChI=1S/C35H37N5O7/c1-21(2)32(42)38-34-37-31-30(33(43)39-34)36-20-40(31)29-18-27(41)28(47-29)19-46-35(22-8-6-5-7-9-22,23-10-14-25(44-3)15-11-23)24-12-16-26(45-4)17-13-24/h5-17,20-21,27-29,41H,18-19H2,1-4H3,(H2,37,38,39,42,43)/t27-,28+,29+/m0/s1
Names and Synonyms
- 5′-O-[Bis(4-Methoxyphenyl)Phenylmethyl]-2′-Deoxy-N-(2-Methyl-1-Oxopropyl)Guanosine Systematic Name
- Guanosine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-N-(2-methyl-1-oxopropyl)- Synonym
- 5′-O-[Bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-N-(2-methyl-1-oxopropyl)guanosine Synonym
- 5′-O-(Dimethoxytrityl)-N-isobutyryldeoxyguanosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 639.71 g/mol | CAS Common Chemistry |
| 639.7090000000003 g/mol | RDKit | |
| 639.709 g/mol | RDKit | |
| 640.717 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=C(NC(=O)C(C)C)NC2=C1N=CN2C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6)C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C35H37N5O7/c1-21(2)32(42)38-34-37-31-30(33(43)39-34)36-20-40(31)29-18-27(41)28(47-29)19-46-35(22-8-6-5-7-9-22,23-10-14-25(44-3)15-11-23)24-12-16-26(45-4)17-13-24/h5-17,20-21,27-29,41H,18-19H2,1-4H3,(H2,37,38,39,42,43)/t27-,28+,29+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RMQXDNUKLIDXOS-ZGIBFIJWSA-N | CAS Common Chemistry |
| Name | 5′-O-[Bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-N-(2-methyl-1-oxopropyl)guanosine | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| 10 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 153.57 Ų | RDKit |
| 159.05 Ų | chempirical lib | |
| LogP | 5.450200000000005 | RDKit |
| 5.4502 | RDKit | |
| Molar Refractivity | 174.34739999999957 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3143 | RDKit |
| 0.34 | chempirical lib | |
| Exact Mass | 639.2692985240001 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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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 = 639.71 g/mol. Edit any field — others recompute live.
