7-(2-Hydroxy-3-(1-pyrrolidinyl)propyl)theophylline
Basic information
- CAS
5135-92-2- Standard SMILES
Cn1c(=O)c2c(ncn2CC(O)CN2CCCC2)n(C)c1=O- InChIKey
RYLZSSCIDKBMID-UHFFFAOYSA-N- Molecular formula
- C14H21N5O3
- Average molar mass
- 307.35 g/mol
- Monoisotopic mass
- 307.16443955
Names & identifiers
- Preferred name
- 7-(2-Hydroxy-3-(1-pyrrolidinyl)propyl)theophylline
- IUPAC
- 7-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,3-dimethylpurine-2,6-dione
Names & synonyms
5135-92-27-(2-Hydroxy-3-(1-pyrrolidinyl)propyl)theophylline7-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,3-dimethylpurine-2,6-dione7-(2-Hydroxy-3-(pyrrolidin-1-yl)propyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione7-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneBRN 0626579Theophylline, 7-(2-hydroxy-3-(1-pyrrolidinyl)propyl)-Oprea1_424102GNF-Pf-865CHEMBL585623DTXSID40863494AF-833/33256004
Show more names
7-[2-hydroxy-3-(1-pyrrolidinyl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione7-[2-Hydroxy-3-(pyrrolidin-1-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Database identifiers
- CAS
5135-92-2- PubChem CID
- 199862
- DTXSID
DTXSID40863494- ChEMBL
CHEMBL585623
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 81.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 454
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Compound notes
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