Basic information
- CAS
151581-23-6- Standard SMILES
CCCn1c(=O)c2[nH]c([C@H]3CCC(=O)C3)nc2n(CCC)c1=O- InChIKey
RUHGOZFOVBMWOO-JTQLQIEISA-N- Molecular formula
- C16H22N4O3
- Average molar mass
- 318.37 g/mol
- Monoisotopic mass
- 318.16919058
Names & identifiers
- Preferred name
- ((S)-(-)-8-(3-oxocyclopentyl)-1,3-dipropyl-7H-purine-2,6-dione)
- IUPAC
- 8-[(1S)-3-oxocyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione
- English name
- Apaxifylline
- Molecular formula
- C16H22N4O3
- Molecular weight
- 318.37088
Names & synonyms
((S)-(-)-8-(3-Oxocyclopentyl)-1,3-dipropyl-7H-purine-2,6-dione)RefChem:905432APAXIFYLLINE151581-23-6biip 20 xxUNII-OG8HSX6N6HOG8HSX6N6HApaxifylline [USAN:INN]BIIP20XX8-[(1S)-3-oxocyclopentyl]-1,3-dipropyl-7H-purine-2,6-dioneBIIP-20XXBLIP-20-XX
Show more names
1H-Purine-2,6-dione, 3,7-dihydro-8-(3-oxocyclopentyl)-1,3-dipropyl-, (S)-(-)-(S)-8-(3-Oxocyclopentyl)-1,3-dipropylxanthineApaxifilinaApaxifylline (USAN/INN)APAXIFYLLINE [INN]APAXIFYLLINE [USAN]BIIP-20-XXBLIP 20 XX
Database identifiers
- CAS
151581-23-6- PubChem CID
- 60949
- DTXSID
DTXSID801350965- ChEMBL
CHEMBL2104538- UNII
- OG8HSX6N6H
- Nikkaji
- J596.931J
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 86.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 510
Physicochemical properties
- FDA UNII
- 8 HSX6N6H · OG8HSX6N6H
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds that bind to and block the stimulation of PURINERGIC P1 RECEPTORS.
Applications
UsesSelective adenosine A1antagonist.
Upstream & downstream products
Upstream raw materials
Suppliers2 total
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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