Basic information
- CAS
20153-86-0- Standard SMILES
Cn1c(=O)c2c(ncn2CC(CN2CCN(CCc3ccccc3)CC2)OC(=O)c2ccccc2)n(C)c1=O- InChIKey
LJKXRHPJYNFFRM-UHFFFAOYSA-N- Molecular formula
- C29H34N6O4
- Average molar mass
- 530.6 g/mol
- Monoisotopic mass
- 530.26415359
Names & identifiers
- Preferred name
- Theophylline, 7-(2-benzoyloxy-3-(4-phenethyl-1-piperazinyl)propyl)-
- IUPAC
- [1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl] benzoate
- English name
- 7-[2-(Benzoyloxy)-3-[4-(2-phenylethyl)-1-piperazinyl]propyl]-1,3-dimethyl-7H-purine-2,6(1H,3H)-dione
- Molecular formula
- C29H34N6O4
- Molecular weight
- 530.62
Names & synonyms
20153-86-01-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl benzoate1-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)-3-(4-phenethylpiperazin-1-yl)propan-2-yl benzoateBRN 0601184Theophylline, 7-(2-benzoyloxy-3-(4-phenethyl-1-piperazinyl)propyl)-1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl benzoate1-Piperazineethanol, alpha-(1,3-dimethyl-7-xanthinylmethyl)-4-phenethyl-, benzoate (ester)DTXSID409421977-[2-(Benzoyloxy)-3-[4-(2-phenylethyl)-1-piperazinyl]propyl]-1,3-dimethyl-7H-purine-2,6(1H,3H)-dione1H-Purine-2,6-dione, 7-[2-(benzoyloxy)-3-[4-(2-phenylethyl)-1-piperazinyl]propyl]-3,7-dihydro-1,3-dimethyl-
Database identifiers
- CAS
20153-86-0- PubChem CID
- 209686
- DTXSID
DTXSID40942197- Nikkaji
- J50.626E
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 91.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 853
Physicochemical properties
- Boiling point
- 725.2 · 725.2±70.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 7.65 · 7.65±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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