1H-Purine-2,6-dione, 3,7-dihydro-1-(2-(4-aminophenyl)ethyl)-8-(dicyclopropylmethyl)-1-propyl-
Basic information
- CAS
149741-45-7- Standard SMILES
CCCn1c(=O)n(CCc2ccc(N)cc2)c(=O)c2[nH]c(C(C3CC3)C3CC3)nc21- InChIKey
ASIJQMUMQMVUCZ-UHFFFAOYSA-N- Molecular formula
- C23H29N5O2
- Average molar mass
- 407.5 g/mol
- Monoisotopic mass
- 407.23212518
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-1-(2-(4-aminophenyl)ethyl)-8-(dicyclopropylmethyl)-1-propyl-
- IUPAC
- 1-[2-(4-aminophenyl)ethyl]-8-(dicyclopropylmethyl)-3-propyl-7H-purine-2,6-dione
- English name
- 1-(4-Aminophenethyl)-8-dicyclopropylmethyl-1-propylxanthine
- Molecular formula
- C23H29N5O2
- Molecular weight
- 407.51
Names & synonyms
149741-45-71H-Purine-2,6-dione, 3,7-dihydro-1-(2-(4-aminophenyl)ethyl)-8-(dicyclopropylmethyl)-1-propyl-1-(4-Aminophenethyl)-8-dicyclopropylmethyl-1-propylxanthine3,7-Dihydro-1-(2-(4-aminophenyl)ethyl)-8-(dicyclopropylmethyl)-1-propyl-1H-purine-2,6-dioneDTXSID40164377RefChem:239570DTXCID80868681-[2-(4-aminophenyl)ethyl]-8-(dicyclopropylmethyl)-3-propyl-7H-purine-2,6-dioneSCHEMBL83950661-[2-(4-Aminophenyl)ethyl]-8-(dicyclopropylmethyl)-3-propyl-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 1-[2-(4-aminophenyl)ethyl]-8-(dicyclopropylmethyl)-3,9-dihydro-3-propyl-
Database identifiers
- CAS
149741-45-7- PubChem CID
- 3073503
- DTXSID
DTXSID40164377
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 95.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 644
Physicochemical properties
- Boiling point
- 678.5 · 678.5±65.0 °C(Predicted)
- Density
- 1.33 · 1.330±0.06 g/cm3(Predicted)
- pka
- 8.89 · 8.89±0.70(Predicted)
- Comptox DTXSID
- 40164377 · DTXSID40164377
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…