Basic information
- CAS
74039-69-3- Standard SMILES
Cn1c(=O)c2[nH]c(CC3=CCCCC3)nc2n(C)c1=O- InChIKey
VVXQBRAMOXSDLG-UHFFFAOYSA-N- Molecular formula
- C14H18N4O2
- Average molar mass
- 274.32 g/mol
- Monoisotopic mass
- 274.14297583
Names & identifiers
- Preferred name
- 8-(1-Cyclohexen-1-ylmethyl)-theophylline
- IUPAC
- 8-(cyclohexen-1-ylmethyl)-1,3-dimethyl-7H-purine-2,6-dione
- English name
- 8-(1-Cyclohexen-1-ylmethyl)theophyline
- Molecular formula
- C14H18N4O2
- Molecular weight
- 274.322
Names & synonyms
Theophylline, 8-(1-cyclohexen-1-ylmethyl)-8-(1-Cyclohexen-1-ylmethyl)theophyllineCFO172OCE3NSC 106216UNII-CFO172OCE3NSC-1062168-(1-Cyclohexen-1-ylmethyl)-theophyllineDTXSID502249368-[1-Cyclohexenylmethyl]theophylline8-(1-Cyclohexenylmethyl)theophylline1H-PURINE-2,6-DIONE, 8-(1-CYCLOHEXEN-1-YLMETHYL)-3,9-DIHYDRO-1,3-DIMETHYL-RefChem:199213
Show more names
8-(1-Cyclohexen-1-ylmethyl)theophyline
DTXCID80147427VVXQBRAMOXSDLG-UHFFFAOYSA-N74039-69-31H-Purine-2,6-dione, 8-(1-cyclohexen-1-ylmethyl)-3,7-dihydro-1,3-dimethyl-8-(Cyclohex-1-en-1-ylmethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione8-[(cyclohex-1-en-1-yl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneNSC1062161H-Purine-2, 8-(1-cyclohexen-1-ylmethyl)-3,7-dihydro-1,3-dimethyl-
Database identifiers
- CAS
74039-69-3- PubChem CID
- 97208
- DTXSID
DTXSID50224936- UNII
- CFO172OCE3
- Nikkaji
- J130.172A
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 462
Physicochemical properties
- FDA UNII
- 172 OCE3 · CFO172OCE3
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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