Regadenoson monohydrateProduct ingredient for Regadenoson
- Name
- Regadenoson monohydrate
- Drug Entry
- Regadenoson
Regadenoson is an A2A adenosine receptor agonist that causes coronary vasodilation and used for myocardial perfusion imagining. Manufactured by Astellas and FDA approved April 10, 2008.
- Accession Number
- DBSALT001790
- Structure
Structure for Regadenoson monohydrate (DBSALT001790)
- Synonyms
- Regadenoson hydrate
- UNII
- 2XLN4Y044H
- CAS Number
- 875148-45-1
- Weight
- Average: 408.375
Monoisotopic: 408.150580396 - Chemical Formula
- C15H20N8O6
- InChI Key
- CDQVVPUXSPZONN-WPPLYIOHSA-N
- InChI
- InChI=1S/C15H18N8O5.H2O/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14;/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21);1H2/t7-,9-,10-,14-;/m1./s1
- IUPAC Name
- 1-{6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}-N-methyl-1H-pyrazole-4-carboximidic acid hydrate
- SMILES
- O.[H][C@]1(CO)O[C@@]([H])(N2C=NC3=C(N)N=C(N=C23)N2C=C(C=N2)C(O)=NC)[C@]([H])(O)[C@]1([H])O
- External Links
- ChemSpider
- 21230256
- ChEMBL
- CHEMBL3989695
- Predicted Properties
Property Value Source Water Solubility 5.7 mg/mL ALOGPS logP -0.72 ALOGPS logP -1.4 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 6.76 Chemaxon pKa (Strongest Basic) 4.69 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 189.95 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 96 m3·mol-1 Chemaxon Polarizability 37.62 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon