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Dpcpx
CAS: 102146-07-6 | C16H24N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102146-07-6
Molecular Formula:
C16H24N4O2
Molecular Mass:
304.39 g/mol
Names and Synonyms:
Dpcpx
1H-Purine-2,6-dione, 8-cyclopentyl-3,9-dihydro-1,3-dipropyl-
1H-Purine-2,6-dione, 8-cyclopentyl-3,7-dihydro-1,3-dipropyl-
8-Cyclopentyl-3,9-dihydro-1,3-dipropyl-1H-purine-2,6-dione
PD 116948
8-Cyclopentyl-1,3-dipropylxanthine
1,3-Dipropyl-8-cyclopentylxanthine
DPCPX
CPX
Identifiers:
SMILES:
CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCC)c1=O
InChI:
InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
Key Properties
Melting Point
199-200 °C @ Solvent: Dimethylformamide, Water
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 | 304.39 g/mol | CAS Common Chemistry |
| 304.39400000000006 g/mol | RDKit | |
| 304.189926008 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2NC(=NC2N(C(=O)N1CCC)CCC)C3CCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=FFBDFADSZUINTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199-200 °C @ Solvent: Dimethylformamide, Water | CAS Common Chemistry |
| Name | DPCPX | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.68 Ų | RDKit |
| LogP | 2.3639 | RDKit |
| Molar Refractivity | 86.40470000000003 | RDKit |
