Basic information
- CAS
3624-44-0- Standard SMILES
Cn1c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n(C)c1=O- InChIKey
KCBJWMSBKDOKRM-IOSLPCCCSA-N- Molecular formula
- C12H16N4O6
- Average molar mass
- 312.28 g/mol
- Monoisotopic mass
- 312.10698424
Overview
presynaptic adenosine receptor antagonist
Names & identifiers
- Preferred name
- Theophylline 9-riboside
- IUPAC
- 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethylpurine-2,6-dione
- English name
- theophylline 9-riboside
- Molecular formula
- C12H16N4O6
- Molecular weight
- 312.28
Names & synonyms
Theophylline 9-ribosideXanthosine, 1,3-dimethyl-3624-44-0Theophylline 9-beta-D-ribosideRefChem:1891971,3-Dimethyl-2,3-dihydroxanthosineSCHEMBL4778753DTXSID909576301,3-Dimethyl-9-pentofuranosyl-3,9-dihydro-1H-purine-2,6-dione
Database identifiers
- CAS
3624-44-0- PubChem CID
- 165142
- DTXSID
DTXSID90957630
Properties
Computed structural properties
- XLogP
- -2
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 490
Physicochemical properties
- Melting point
- 195 · 195-198 °C
- Boiling point
- 682.994 · 682.994±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.853 · 1.853±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.223 · 13.223±0.70(predicted)
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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