8-(Cycloheptyloxy)-caffeine
Basic information
- CAS
73747-31-6- Standard SMILES
Cn1c(=O)c2c(nc(OC3CCCCCC3)n2C)n(C)c1=O- InChIKey
ZDVVOJQIAFYYLU-UHFFFAOYSA-N- Molecular formula
- C15H22N4O3
- Average molar mass
- 306.36 g/mol
- Monoisotopic mass
- 306.16919058
Names & identifiers
- Preferred name
- 8-(Cycloheptyloxy)-caffeine
- IUPAC
- 8-cycloheptyloxy-1,3,7-trimethylpurine-2,6-dione
- English name
- 8-Cycloheptyloxy-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
- Molecular formula
- C15H22N4O3
- Molecular weight
- 306.36
Names & synonyms
8-(Cycloheptyloxy)caffeineCAFFEINE, 8-(CYCLOHEPTYLOXY)-8-(Cycloheptyloxy)-caffeineNSC 106197W1AEH6832L8-Cycloheptyloxycarfeine8-CycloheptyloxycarffeineNSC-106197UNII-W1AEH6832LDTXSID30224070RefChem:199222DTXCID30146561
Show more names
8-Cycloheptyloxy-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
ZDVVOJQIAFYYLU-UHFFFAOYSA-N73747-31-61H-Purine-2,6-dione, 8-(cycloheptyloxy)-3,7-dihydro-1,3,7-trimethyl-MLS002703881NSC106197CHEMBL1707006SMR0015705951H-Purine-2, 8-(cycloheptyloxy)-3,7-dihydro-1,3,7-trimethyl-
Database identifiers
- CAS
73747-31-6- PubChem CID
- 52352
- DTXSID
DTXSID30224070- ChEMBL
CHEMBL1707006- UNII
- W1AEH6832L
- Nikkaji
- J67.490G
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 450
Physicochemical properties
- FDA UNII
- 1 AEH6832L · W1AEH6832L
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Related reactions
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Compound notes
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