Basic information
- CAS
19971-97-2- Standard SMILES
Cn1c(=O)c2c(ncn2CC(O)CN2CCN(CCO)CC2)n(C)c1=O- InChIKey
CGKZFYZCYGGHLU-UHFFFAOYSA-N- Molecular formula
- C16H26N6O4
- Average molar mass
- 366.42 g/mol
- Monoisotopic mass
- 366.20155333
Names & identifiers
- Preferred name
- Theophylline, 7-(2-hydroxy-3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)-
- IUPAC
- 7-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
- English name
- 7-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-1,3-dimethyl- purine-2,6-dione
- Molecular formula
- C16H26N6O4
- Molecular weight
- 366.42
Names & synonyms
19971-97-2Theophylline, 7-(2-hydroxy-3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)-RefChem:10997887-(2-Hydroxy-3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)theophylline7-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione7-{2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dioneBRN 0631574Oprea1_858169DTXSID40941887MFCD00126638AKOS001687540AKOS022009042
Show more names
3,7-Dihydro-7-[2-hydroxy-3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl]-1,3-dimethyl-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-7-[2-hydroxy-3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl]-1,3-dimethyl-
CCG-1164917-[2-HYDROXY-3-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]PROPYL]-1,3-DIMETHYL- PURINE-2,6-DIONE
Properties
Computed structural properties
- XLogP
- -2
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 527
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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