Molecular properties
- Formula
- C13H18N4O3
- Molar mass
- 278.31 g·mol−1
- Exact mass
- 278.1379 Da
- 7
- PubChem CID
- 4740
Molecule record
3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione
C13H18N4O3
278.31 g/mol
Loading structure
Functional groups
Alkane / alkyl carbon
Aromatic ring
Ketone
Physical properties
No source-backed physical properties are curated for this molecule yet.
Common names and synonyms
- 1,2,3,6-Tetrahydro-3,7-dimethyl-1-(5-oxohexyl)-2,6-purindion
- 1-(5-Oxohexyl)theobromine
- 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(5-oxohexyl)-
- 3,7-Dihydro-3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6-dione
- 3,7-dimethyl-1-(5-oxohexyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
- 6493-05-6
- BL 191
- BL191
Show all 24 synonyms
- C04AD03
- DTXCID803437
- DTXSID7023437
- NSC-637086
- NSC-758481
- NSC637086
- Oxpentifylline
- Oxypentifylline
- Pentoxifilina
- Pentoxifyllinum
- Pentoxil
- Pentoxiphyllin
- Pentoxyphylline
- SD6QCT3TSU
- Trental
- pentoxifylline
Structure identifiers
- Canonical SMILES
- CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
- Isomeric SMILES
- CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C
- 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
- InChIKey
- BYPFEZZEUUWMEJ-UHFFFAOYSA-N
- PubChem CID
- 4740
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
No redistributable or simulated spectroscopy record is attached yet.
Simulated NMR
On-demand educational prediction for 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione; not experimental data.
Sources
Molecule identity
Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.