Basic information
- CAS
19971-93-8- Standard SMILES
Cn1c(=O)c2c(ncn2CC(O)CN2CCN(Cc3ccc(Cl)cc3)CC2)n(C)c1=O- InChIKey
ZHWPLLHVEZKHQL-UHFFFAOYSA-N- Molecular formula
- C21H27ClN6O3
- Average molar mass
- 446.9 g/mol
- Monoisotopic mass
- 446.1833164
Overview
structure
Names & identifiers
- Preferred name
- SP-1131
- IUPAC
- 7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
- English name
- 7-[3-[4-(4-Chlorophenylmethyl)-1-piperazinyl]-2-hydroxypropyl]-1,3-dimethyl-7H-purine-2,6(1H,3H)-dione
- Molecular formula
- C21H27ClN6O3
- Molecular weight
- 446.93
Names & synonyms
SP-113119971-93-8SP 11317-(3-(4-((4-Chlorophenyl)methyl)-1-piperazinyl)-2-hydroxypropyl)-3,7-di hydro-1,3-dimethyl-1H-purine-2,6-dioneRefChem:184517BRN 0595054Theophylline, 7-(3-(4-(p-chlorobenzyl)-1-piperazinyl)-2-hydroxypropyl)-SCHEMBL683975DTXSID609418841-Piperazineethanol, 4-(p-chlorobenzyl)-alpha-(1,3-dimethyl-7-xanthinylmethyl)-7-(2-hydroxy-3-(4-(p-chlorobenzyl)piperazino)propyl)theophylline7-(3-{4-[(4-Chlorophenyl)methyl]piperazin-1-yl}-2-hydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Show more names
7-[3-[4-(4-Chlorophenylmethyl)-1-piperazinyl]-2-hydroxypropyl]-1,3-dimethyl-7H-purine-2,6(1H,3H)-dione1H-Purine-2,6-dione, 7-[3-[4-[(4-chlorophenyl)methyl]-1-piperazinyl]-2-hydroxypropyl]-3,7-dihydro-1,3-dimethyl-
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 85.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 653
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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