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Molecule
Pentifylline
CAS: 1028-33-7 · C13H20N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1028-33-7
- Molecular Formula
- C13H20N4O2
- Molecular Mass
- 264.33 g/mol
Identifiers
CAS Registry Number
1028-33-7
SMILES
CCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChI Key
MRWQRJMESRRJJB-UHFFFAOYSA-N
InChI
InChI=1S/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3
Names and Synonyms
- Pentifylline Common Name
- 1H-Purine-2,6-dione, 1-hexyl-3,7-dihydro-3,7-dimethyl- Synonym
- Theobromine, 1-hexyl- Synonym
- 1-Hexyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione Synonym
- Cosaldon Synonym
- 1-Hexyl-3,7-dimethylxanthine Synonym
- 1-Hexyltheobromine Synonym
- 1-n-Hexyl-3,7-dimethyl-xanthine Synonym
- 3,7-Dimethyl-1-hexyl-1H,3H-purin-2,6-dione Synonym
- SK 7 Synonym
- Pentifylline Synonym
- Hexyltheobromine Synonym
- SK 7 (pharmaceutical) Synonym
- Cosadon Synonym
- 1-Hexyl-3,7-dimethylpurine-2,6-dione Synonym
- 1-Hexyl-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.33 g/mol | CAS Common Chemistry |
| 264.329 g/mol | RDKit | |
| InChI | InChI=1S/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3 | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=C(N=CN2C)N(C(=O)N1CCCCCC)C | CAS Common Chemistry |
| InChI Key | InChIKey=MRWQRJMESRRJJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82.5 °C | CAS Common Chemistry |
| Name | Pentifylline | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.82 Ų | RDKit |
| LogP | 1.014 | RDKit |
| Molar Refractivity | 74.35700000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6154 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 264.15862588 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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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 = 264.33 g/mol. Edit any field — others recompute live.
