Basic information
- CAS
85872-51-1- Standard SMILES
CCCn1c(=O)c2[nH]c(-c3ccc(Cl)cc3N)nc2n(CCC)c1=O- InChIKey
SENJBFBVCXOUFE-UHFFFAOYSA-N- Molecular formula
- C17H20ClN5O2
- Average molar mass
- 361.8 g/mol
- Monoisotopic mass
- 361.13055256
Names & identifiers
- Preferred name
- 1,3-Dipropyl-8-(2-amino-4-chlorophenyl)xanthine
- IUPAC
- 8-(2-amino-4-chlorophenyl)-1,3-dipropyl-7H-purine-2,6-dione
- English name
- 1,3-Dipropyl-8-(2-amino-4-chlorophenyl)-xanthine
- Molecular formula
- C17H20ClN5O2
- Molecular weight
- 361.826
Names & synonyms
PACPXPAPCX1,3-Dipropyl-8-(2-amino-4-chlorophenyl)xanthine85872-51-1ET7OKC2MCYDTXSID90235182RefChem:72825DTXCID90157673CHEMBL2736718-(2-Amino-4-chlorophenyl)-1,3-dipropylxanthineUNII-ET7OKC2MCYSENJBFBVCXOUFE-UHFFFAOYSA-N
Show more names
B-2561,3-Dipropyl-8-(2-amino-4-chlorophenyl)-xanthine1,3-Dipropyl-8-(2-amino-4-chlorophenyl)-2,3,6,7-tetrahydro-1H-purine-2,6-diol
8-(2-amino-4-chlorophenyl)-1,3-dipropyl-3,7-dihydro-1h-purine-2,6-dioneSCHEMBL4650748BDBM82013BDBM50391227CAS_92411NSC_92411PDSP1_000993PDSP1_001136
Database identifiers
- CAS
85872-51-1- PubChem CID
- 92411
- DTXSID
DTXSID90235182- ChEMBL
CHEMBL273671- UNII
- ET7OKC2MCY
- Nikkaji
- J272.614I
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 95.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 519
Experimental & physicochemical properties
LogP4.02
Physicochemical properties
- Density
- 1.3977 · 1.3977 (rough estimate)
- refractive index
- 1.54 · 1.5400 (estimate)
- Water Solubility
- 0.1 mg/L · <0.1mg/L(temperature not stated)
- FDA UNII
- 7 OKC2MCY · ET7OKC2MCY
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds that bind to and block the stimulation of ADENOSINE A1 RECEPTORS.
Related reactions
2 records
Compound notes
Loading…