Basic information
- CAS
1784-67-4- Standard SMILES
Cn1c(=O)c2[nH]c(CCc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)nc2n(C)c1=O- InChIKey
AZDQOGJHRRZXFQ-UHFFFAOYSA-N- Molecular formula
- C16H18N8O4
- Average molar mass
- 386.37 g/mol
- Monoisotopic mass
- 386.14510109
Names & identifiers
- Preferred name
- 8,8'-Ethyleneditheophylline
- IUPAC
- 8-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione
- English name
- 8,8'-Ethylenebistheophyline
- Molecular formula
- C16H18N8O4
- Molecular weight
- 386.37
Names & synonyms
1784-67-4Theophylline, 8,8'-ethylenebis-8,8'-EthyleneditheophyllineTJL0P2H9N1NSC-14404DTXSID501704691H-Purine-2,6-dione, 8,8'-(1,2-ethanediyl)bis(3,7-dihydro-1,3-dimethyl-RefChem:1074597DTXCID40929608,8'-Ethylenebistheophylline8-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione8,8'-Dimethylene-bis-theophylline
Show more names
8,8'-Ethylenebistheophyline1,2-bis(theophyllin-8-yl)ethane
NSC 14404BRN 11928528,8/'-EthylenebistheophylineNSC14404UNII-TJL0P2H9N1Theophylline,8'-ethylenebis-8,8'-DimethylenebistheophyllineCHEMBL4573757
Database identifiers
- CAS
1784-67-4- PubChem CID
- 95038
- DTXSID
DTXSID50170469- ChEMBL
CHEMBL4573757- UNII
- TJL0P2H9N1
- Nikkaji
- J130.196I
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 671
Physicochemical properties
- FDA UNII
- 0 P2H9N1 · TJL0P2H9N1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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