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Molecule
(2R,3R,5R)-2,3-Dihydro-8-Methyl-3-[(Triphenylmethoxy)Methyl]-2,5-Methano-5H,9H-Pyrimido[2,1-B][1,5,3]Dioxazepin-9-One
CAS: 25442-42-6 · C29H26N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25442-42-6
- Molecular Formula
- C29H26N2O4
- Molecular Mass
- 466.54 g/mol
Identifiers
CAS Registry Number
25442-42-6
SMILES
Cc1cn2c(nc1=O)O[C@@H]1C[C@H]2O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key
BNYSGZUWMUNZBM-TWJOJJKGSA-N
InChI
InChI=1S/C29H26N2O4/c1-20-18-31-26-17-24(35-28(31)30-27(20)32)25(34-26)19-33-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18,24-26H,17,19H2,1H3/t24-,25-,26-/m1/s1
Names and Synonyms
- (2R,3R,5R)-2,3-Dihydro-8-Methyl-3-[(Triphenylmethoxy)Methyl]-2,5-Methano-5H,9H-Pyrimido[2,1-B][1,5,3]Dioxazepin-9-One Synonym
- 2,5-Methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one, 2,3-dihydro-8-methyl-3-[(triphenylmethoxy)methyl]-, (2R,3R,5R)- Synonym
- 2,5-Methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one, 2,3-dihydro-8-methyl-3-[(trityloxy)methyl]- Synonym
- 2,5-Methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one, 2,3-dihydro-8-methyl-3-[(triphenylmethoxy)methyl]-, [2R-(2α,3β,5α)]- Synonym
- Thymine, 2,3′-anhydro-1-(2-deoxy-5-O-trityl-β-D-threo-pentofuranosyl)- Synonym
- (2R,3R,5R)-2,3-Dihydro-8-methyl-3-[(triphenylmethoxy)methyl]-2,5-methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 466.54 g/mol | CAS Common Chemistry |
| 466.5370000000001 g/mol | RDKit | |
| 466.537 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C2OC3CC(OC3COC(C=4C=CC=CC4)(C=5C=CC=CC5)C=6C=CC=CC6)N2C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C29H26N2O4/c1-20-18-31-26-17-24(35-28(31)30-27(20)32)25(34-26)19-33-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18,24-26H,17,19H2,1H3/t24-,25-,26-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BNYSGZUWMUNZBM-TWJOJJKGSA-N | CAS Common Chemistry |
| Melting Point | 229-230 °C | CAS Common Chemistry |
| Name | (2R,3R,5R)-2,3-Dihydro-8-methyl-3-[(triphenylmethoxy)methyl]-2,5-methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 62.58000000000001 Ų | RDKit |
| 62.58 Ų | RDKit | |
| LogP | 4.608920000000004 | RDKit |
| 4.6089 | RDKit | |
| Molar Refractivity | 131.33699999999996 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2414 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 466.189257312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 466.54 g/mol. Edit any field — others recompute live.
