Basic information
- CAS
19972-00-0- Standard SMILES
COc1ccc(CN2CCN(CC(O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1- InChIKey
AAPHFBIWUCKJCF-UHFFFAOYSA-N- Molecular formula
- C22H30N6O4
- Average molar mass
- 442.5 g/mol
- Monoisotopic mass
- 442.23285346
Names & identifiers
- Preferred name
- Theophylline, 7-(2-hydroxy-3-(4-(p-methoxybenzyl)-1-piperazinyl)propyl)-
- IUPAC
- 7-[2-hydroxy-3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
- English name
- 1-Piperazineethanol, alpha-(1,3-dimethyl-7-xanthinylmethyl)-4-(p-metho xybenzyl)-
- Molecular formula
- C22H30N6O4
- Molecular weight
- 442.51
Names & synonyms
19972-00-0BRN 0595373Theophylline, 7-(2-hydroxy-3-(4-(p-methoxybenzyl)-1-piperazinyl)propyl)-1-Piperazineethanol, alpha-(1,3-dimethyl-7-xanthinylmethyl)-4-(p-methoxybenzyl)-DTXSID609418897-(2-Hydroxy-3-{4-[(4-methoxyphenyl)methyl]piperazin-1-yl}propyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione1-Piperazineethanol, alpha-(1,3-dimethyl-7-xanthinylmethyl)-4-(p-metho xybenzyl)-1H-Purine-2,6-dione, 3,7-dihydro-7-[2-hydroxy-3-[4-[(4-methoxyphenyl)methyl]-1-piperazinyl]propyl]-1,3-dimethyl-
Database identifiers
- CAS
19972-00-0- PubChem CID
- 209503
- DTXSID
DTXSID60941889- Nikkaji
- J50.623K
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 94.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 665
Chemistry & industry
Suppliers2 total
HONEST JOY HOLDINGS LIMITED[email protected]
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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