Basic information
- CAS
74039-68-2- Standard SMILES
Cn1c(=O)c2[nH]c(C3CC=CCC3)nc2n(C)c1=O- InChIKey
VUVQIGQQUJUTRY-UHFFFAOYSA-N- Molecular formula
- C13H16N4O2
- Average molar mass
- 260.29 g/mol
- Monoisotopic mass
- 260.12732577
Names & identifiers
- Preferred name
- 8-(3-Cyclohexen-1-yl)theophylline
- IUPAC
- 8-cyclohex-3-en-1-yl-1,3-dimethyl-7H-purine-2,6-dione
- English name
- 8-(3-Cyclohexen-1-yl)theophyline
- Molecular formula
- C13H16N4O2
- Molecular weight
- 260.295
Names & synonyms
8-(3-Cyclohexen-1-yl)theophylline74039-68-2Theophylline, 8-(3-cyclohexen-1-yl)-RefChem:10746181H-Purine-2,6-dione, 8-(3-cyclohexen-1-yl)-3,7-dihydro-1,3-dimethyl-MLS0027038878-(Cyclohex-3-en-1-yl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione8-(cyclohex-3-en-1-yl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneNSC 106214NSC1062148-[3-Cyclohexene]theophylline8-[3-Cyclohexenyl]theophylline
Show more names
Reaxys ID: 256983348-(3-Cyclohexen-1-yl)theophyline
CHEMBL1715056VUVQIGQQUJUTRY-UHFFFAOYSA-NNSC-106214SMR0015706011H-Purine-2, 8-(3-cyclohexen-1-yl)-3,7-dihydro-1,3-dimethyl-8-(3-Cyclohexen-1-yl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione #
Database identifiers
- CAS
74039-68-2- PubChem CID
- 97207
- ChEMBL
CHEMBL1715056- Nikkaji
- J130.171C
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 436
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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