8-Cyclopentyl-3-(3-((4-(fluorosulfonyl)benzoyl)oxy)propyl)-1-propylxanthine
Basic information
- CAS
156547-56-7- Standard SMILES
CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O- InChIKey
XJLGXHIRSHTRPQ-UHFFFAOYSA-N- Molecular formula
- C23H27FN4O6S
- Average molar mass
- 506.5 g/mol
- Monoisotopic mass
- 506.16353393
Overview
structure given in first source
Names & identifiers
- Preferred name
- 8-Cyclopentyl-3-(3-((4-(fluorosulfonyl)benzoyl)oxy)propyl)-1-propylxanthine
- IUPAC
- 3-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)propyl 4-fluorosulfonylbenzoate
- English name
- FSCPX
- Molecular formula
- C23H27FN4O6S
- Molecular weight
- 506.55
Names & synonyms
156547-56-7FSCPX xanthineDTXSID001660948-Cyclopentyl-3-(3-((4-(fluorosulfonyl)benzoyl)oxy)propyl)-1-propylxanthineRefChem:107035DTXCID6088585FSCPXLopac-F-79273-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)propyl 4-fluorosulfonylbenzoateCHEMBL3277088-Cyclopentyl-N3-[3-(4-(fluorosulfonyl)benzoyloxy)propyl]-N1-propylxanthineBDBM50039676
Show more names
4,FSCPXFSCPX, 10 mM in DMSOBenzoic acid, 4-(fluorosulfonyl)-, 3-(8-cyclopentyl-1,2,6,9-tetrahydro-2,6-dioxo-1-propyl-3H-purin-3-yl)propyl ester
CCG-204598NCGC00093905-028-Cyclopentyl-3-[3-[[4(fluorosulphonyl)benzoyl]oxy]propyl]-1-propylxanthine3-(8-Cyclopentyl-2,6-Dioxo-1-Propyl-7H-Purin-3-ylPropyl 4-Fluorosulfonylbenzoate3-(8-cyclopentyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3H-purin-3-yl)propyl 4-(fluorosulfonyl)benzoateSR-01000075884-1Lopac0_000507SCHEMBL787826
Database identifiers
- CAS
156547-56-7- PubChem CID
- 133012
- DTXSID
DTXSID00166094- ChEMBL
CHEMBL327708- Nikkaji
- J602.088G
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 898
Physicochemical properties
- Boiling point
- 730.7 · 730.7±70.0 °C(Predicted)
- Density
- 1.378 · 1.378±0.06 g/cm3(Predicted)
- solubility
- 10 mg/mL, · DMSO: 10 mg/mL, soluble
- pka
- 8.69 · 8.69±0.70(Predicted)
- form
- solid
- color
- yellow
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314-H290
- Precautionary statements
- 501 · P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- safety_code
- 22-24/25
- Hazard statements
- H314-H290
- Precautionary statements
- P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
Chemistry & industry
Applications
UsesFSCPX is an irreversible A1 adenosine receptor antagonist.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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