Basic information
- CAS
74039-71-7- Standard SMILES
Cn1c(=O)c2[nH]c(CCC3CCCC3)nc2n(C)c1=O- InChIKey
UJPJSYWSTXMOQB-UHFFFAOYSA-N- Molecular formula
- C14H20N4O2
- Average molar mass
- 276.33 g/mol
- Monoisotopic mass
- 276.15862589
Names & identifiers
- Preferred name
- 8-(2-Cyclopentylethyl)theophylline
- IUPAC
- 8-(2-cyclopentylethyl)-1,3-dimethyl-7H-purine-2,6-dione
- English name
- 8-(2-Cyclopentylethyl)theophyline
- Molecular formula
- C14H20N4O2
- Molecular weight
- 276.338
Names & synonyms
8-(2-Cyclopentylethyl)theophyllineTheophylline, 8-(2-cyclopentylethyl)-NSC 101805VF2P05B42NNSC-101805UNII-VF2P05B42N1H-Purine-2,6-dione, 8-(2-cyclopentylethyl)-3,7-dihydro-1,3-dimethyl-DTXSID702249381H-PURINE-2,6-DIONE, 8-(2-CYCLOPENTYLETHYL)-3,9-DIHYDRO-1,3-DIMETHYL-RefChem:106817DTXCID001474291H-Purine-2,6-dione, 8-(2-cyclopentylethyl)-3,7-dihydro-1,3-dimethyl-(9CI)
Show more names
8-(2-Cyclopentylethyl)theophyline
74039-71-7MLS0027036748-(2-Cyclopentylethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione8-(2-cyclopentylethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneNSC1018058-(2-cyclopentylethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dioneNCIOpen2_006760CHEMBL2144519
Database identifiers
- CAS
74039-71-7- PubChem CID
- 97137
- DTXSID
DTXSID70224938- ChEMBL
CHEMBL2144519- UNII
- VF2P05B42N
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 408
Physicochemical properties
- FDA UNII
- 2 P05B42N · VF2P05B42N
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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