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Molecule
3,9-Dihydro-1,3-Dimethyl-8-(Phenylmethyl)-1H-Purine-2,6-Dione
CAS: 2879-15-4 · C14H14N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2879-15-4
- Molecular Formula
- C14H14N4O2
- Molecular Mass
- 270.29 g/mol
Identifiers
CAS Registry Number
2879-15-4
SMILES
Cn1c(=O)c2nc(Cc3ccccc3)[nH]c2n(C)c1=O
InChI Key
SWKGFZTXWQMFLK-UHFFFAOYSA-N
InChI
InChI=1S/C14H14N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,16)
Names and Synonyms
- 3,9-Dihydro-1,3-Dimethyl-8-(Phenylmethyl)-1H-Purine-2,6-Dione Systematic Name
- 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-8-(phenylmethyl)- Synonym
- Theophylline, 8-benzyl- Synonym
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)- Synonym
- 3,9-Dihydro-1,3-dimethyl-8-(phenylmethyl)-1H-purine-2,6-dione Synonym
- 8-Benzyltheophylline Synonym
- NSC 14131 Synonym
- 8-Benzyltheophyline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.29 g/mol | CAS Common Chemistry |
| 270.29200000000003 g/mol | RDKit | |
| 270.292 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2NC(=NC2N(C(=O)N1C)C)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H14N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=SWKGFZTXWQMFLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 286-287 °C @ Solvent: Pyridine | CAS Common Chemistry |
| Name | 3,9-Dihydro-1,3-dimethyl-8-(phenylmethyl)-1H-purine-2,6-dione | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 72.68 Ų | RDKit |
| LogP | 0.5510999999999997 | RDKit |
| 0.5511 | RDKit | |
| Molar Refractivity | 75.82370000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 270.111675688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 270.29 g/mol. Edit any field — others recompute live.
