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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
Names and Synonyms:
3,9-Dihydro-1,3-Dimethyl-8-(Phenylmethyl)-1H-Purine-2,6-Dione
1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-8-(phenylmethyl)-
Theophylline, 8-benzyl-
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-
3,9-Dihydro-1,3-dimethyl-8-(phenylmethyl)-1H-purine-2,6-dione
8-Benzyltheophylline
NSC 14131
8-Benzyltheophyline
Identifiers:
SMILES:
Cn1c(=O)c2nc(Cc3ccccc3)[nH]c2n(C)c1=O
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)
Key Properties
Melting Point
286-287 °C @ Solvent: Pyridine
CAS Common Chemistry
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 | 270.29 g/mol | CAS Common Chemistry |
| 270.29200000000003 g/mol | RDKit | |
| 270.111675688 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 |
| 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 |
| Molar Refractivity | 75.82370000000002 | RDKit |
