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Molecule
Pentoxifylline
CAS: 6493-05-6 · C13H18N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6493-05-6
- Molecular Formula
- C13H18N4O3
- Molecular Mass
- 278.31 g/mol
Identifiers
CAS Registry Number
6493-05-6
SMILES
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChI Key
BYPFEZZEUUWMEJ-UHFFFAOYSA-N
InChI
InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
Names and Synonyms
- Pentoxifylline Synonym
- 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(5-oxohexyl)- Synonym
- Theobromine, 1-(5-oxohexyl)- Synonym
- 3,7-Dihydro-3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6-dione Synonym
- 1-(5-Oxohexyl)-3,7-dimethylxanthine Synonym
- 3,7-Dimethyl-1-(5-oxohexyl)xanthine Synonym
- BL 191 Synonym
- Trental Synonym
- Pentoxifylline Synonym
- Dimethyloxohexylxanthine Synonym
- 1-(5-Oxohexyl)theobromine Synonym
- 3,7-Dimethyl-1-(5-oxohexyl)-1H,3H-purin-2,6-dione Synonym
- Pentoxifyllin Synonym
- Oxpentifylline Synonym
- Torental Synonym
- Agapurin Retard Synonym
- Pentoxiphylline Synonym
- PTX Synonym
- Vazofirin Synonym
- Azupentat Synonym
- Rentylin Synonym
- Durapental Synonym
- NSC 637086 Synonym
- Agapurin Synonym
- Vasotal Synonym
- Pexal Synonym
- EHT 0202 Synonym
- Polfilin Synonym
- Pentoxyfarm Synonym
- Pentoxifilline Synonym
- 3,7-Dimethyl-1-(5-oxohexyl)-1H-purine-2,6(3H,7H)-dione Synonym
- 3,7-Dimethyl-1-(5-oxo-hexyl)-3,7-dihydro-purine-2,6-dione Synonym
- 3,7-Dimethyl-1-(5-oxohexyl)purine-2,6-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.31 g/mol | CAS Common Chemistry |
| 278.31200000000007 g/mol | RDKit | |
| 278.312 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.3 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1C2=C(N=CN2C)N(C(=O)N1CCCCC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BYPFEZZEUUWMEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105 °C | CAS Common Chemistry |
| Name | Pentoxifylline | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.89 Ų | RDKit |
| LogP | 0.19300000000000006 | RDKit |
| 0.193 | RDKit | |
| Molar Refractivity | 74.74700000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 278.13789043599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 278.31 g/mol; density = 1.300 g/mL. Edit any field — others recompute live.
