Basic information
- CAS
5426-90-4- Standard SMILES
Cn1c(=O)c2[nH]c(CCC3CCCCC3)nc2n(C)c1=O- InChIKey
VKORYKNVGDXUOK-UHFFFAOYSA-N- Molecular formula
- C15H22N4O2
- Average molar mass
- 290.36 g/mol
- Monoisotopic mass
- 290.17427596
Names & identifiers
- Preferred name
- 8-(2-Cyclohexylethyl)-theophylline
- IUPAC
- 8-(2-cyclohexylethyl)-1,3-dimethyl-7H-purine-2,6-dione
- English name
- 8-(2-Cyclohexylethyl)-1,3-dimethyl-7H-purine-2,6(1H,3H)-dione
- Molecular formula
- C15H22N4O2
- Molecular weight
- 290.36
Names & synonyms
Theophylline, 8-(2-cyclohexylethyl)-F1IYT4T0UG8-(beta-Cyclohexylethyl)theophyllineNSC 143998-(2-Cyclohexylethyl)-theophyllineUNII-F1IYT4T0UGNSC-14399DTXSID202026201H-PURINE-2,6-DIONE, 8-(2-CYCLOHEXYLETHYL)-3,9-DIHYDRO-1,3-DIMETHYL-RefChem:199215DTXCID501251115426-90-4
Show more names
8-(2-Cyclohexylethyl)theophylline8-(2-Cyclohexylethyl)-1,3-dimethyl-7H-purine-2,6(1H,3H)-dione
NSC143998-(2-cyclohexylethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione8-(.beta.-Cyclohexylethyl)theophylline
Database identifiers
- CAS
5426-90-4- PubChem CID
- 95037
- DTXSID
DTXSID20202620- UNII
- F1IYT4T0UG
- Nikkaji
- J15.110F
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 422
Physicochemical properties
- FDA UNII
- 1 IYT4T0UG · F1IYT4T0UG
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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