Molecular properties
- Formula
- C13H12N4O2
- Molar mass
- 256.26 g·mol−1
- Exact mass
- 256.0960 Da
- 10
- PubChem CID
- 129792018
Molecule record
1,3-dimethyl-4-phenylpurine-2,6-dione
C13H12N4O2
256.26 g/mol
Loading structure
Functional groups
Alkane / alkyl carbon
Amide
Aromatic ring
Tertiary amine
Physical properties
No source-backed physical properties are curated for this molecule yet.
Common names and synonyms
- 4-phenyltheophylline
Structure identifiers
- Canonical SMILES
- CN1C(=O)C2=NC=NC2(c2ccccc2)N(C)C1=O
- Isomeric SMILES
- CN1C(=O)C2=NC=NC2(N(C1=O)C)C3=CC=CC=C3
- InChI
- InChI=1S/C13H12N4O2/c1-16-11(18)10-13(15-8-14-10,17(2)12(16)19)9-6-4-3-5-7-9/h3-8H,1-2H3
- InChIKey
- KPUKDJUYERHKAT-UHFFFAOYSA-N
- PubChem CID
- 129792018
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 1,3-dimethyl-4-phenylpurine-2,6-dione; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for 1,3-dimethyl-4-phenylpurine-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.