Basic information
- CAS
35873-49-5- Standard SMILES
Cn1c(=O)c2[nH]c(C3CCCC3)nc2n(C)c1=O- InChIKey
SCVHFRLUNIOSGI-UHFFFAOYSA-N- Molecular formula
- C12H16N4O2
- Average molar mass
- 248.28 g/mol
- Monoisotopic mass
- 248.12732577
Names & identifiers
- Preferred name
- 8-Cyclopentyltheophylline
- IUPAC
- 8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione
- English name
- 8-Cyclopentyl-1,3-dimethylxanthine
- Molecular formula
- C12H16N4O2
- Molecular weight
- 248.28
Names & synonyms
8-Cyclopentyl-1,3-dimethylxanthine35873-49-58-cyclopentyltheophylline8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione1,3-dimethyl-8-cyclopentylxanthineU7PWT4CPL5PD-116600DTXSID701894321H-Purine-2,6-dione, 8-cyclopentyl-3,7-dihydro-1,3-dimethyl-NSC-1018068-CPDMXPD 116600
Show more names
CPT8-CPTCPT, NSC 1018068-cyclopentyl-theophyllinCPT, 8-Cyclopentyltheophylline8-Cyclopentyltheophylline, CPT8-Cyclopentyl-1,3-dimethylxanthine, 10 mM in DMSO
RefChem:914544PD-116,6001,3-CPTDTXCID001119238-Cyclopentyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dioneCHEMBL1062658-Cyclopentyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione8-Cyclopentyl theophylline
Database identifiers
- CAS
35873-49-5- PubChem CID
- 1917
- DTXSID
DTXSID70189432- ChEMBL
CHEMBL106265- ChEBI
CHEBI:109538- UNII
- U7PWT4CPL5
- Nikkaji
- J48.722H
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 380
Experimental & physicochemical properties
Solubility>37.2 [ug/mL] (The mean of the results at pH 7.4)
Collision Cross Section
148.92 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；156.4 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；160.81 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
158.6 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 250 · 250-252°C
- Boiling point
- 513.1 · 513.1±42.0 °C(Predicted)
- Density
- 1.332 · 1.332±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- 2 O: · H2O: <0.28 mg/mL, slightly soluble
- form
- crystalline
- pka
- 8.91 · 8.91±0.70(Predicted)
- color
- white or off-white
- Water Solubility
- 0.1 M · Soluble in 0.1M NaOH. Slightly soluble in water. Also soluble in DMSO at 16mg/ml at 60°C.
- Stability
- 4 °C · Store in freezer; Solutions at 4°C stable for several days
- InChI
- 1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)
- InChIKey
- SCVHFRLUNIOSGI-UHFFFAOYSA-N
- SMILES
- CN1C(=O)N(C)c2nc([nH]c2C1=O)C3CCCC3
- FDA UNII
- 7 PWT4CPL5 · U7PWT4CPL5
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
- RTECS
- 5093600 · XH5093600
- HS Code
- 29339900 · 29339900
- Storage Class
- 11 · 11 - Combustible Solids
- Toxicity
- 50 · mouse,LD50,intraperitoneal,200mg/kg (200mg/kg),Journal of Medicinal Chemistry. Vol. 14, Pg. 1202, 1971.
Safety & regulation
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- XH5093600
- hs_code
- 29339900
- Toxicity
- mouse,LD50,intraperitoneal,200mg/kg (200mg/kg),Journal of Medicinal Chemistry. Vol. 14, Pg. 1202, 1971.
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds that bind to and block the stimulation of PURINERGIC P1 RECEPTORS.
Applications
UsesA selective A1 adenosine receptor antagonist. Binding activity in rat brain membranes: Ki = 10.9 nM (A1 receptor); Ki = 1440 nM (A2 receptor).
Suppliers38 total
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Additional notes
DefinitionChEBI: 8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione is an oxopurine.
Related reactions
2 records
Compound notes
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