Regrelor disodiumProduct ingredient for Regrelor
- Name
- Regrelor disodium
- Drug Entry
- Regrelor
- Accession Number
- DBSALT002608
- Structure
Structure for Regrelor disodium (DBSALT002608)
- Synonyms
- Not Available
- External IDs
- INS-50589 / INS50589
- UNII
- 6MU6U599QZ
- CAS Number
- 676251-22-2
- Weight
- Average: 576.413
Monoisotopic: 576.11103728 - Chemical Formula
- C22H23N6Na2O8P
- InChI Key
- MKQKPLQMNCXTJE-VEZQGTPESA-L
- InChI
- InChI=1S/C22H25N6O8P.2Na/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13;;/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29);;/q;2*+1/p-2/b9-8+;;/t14-,15+,17-,18-,21-;;/m1../s1
- IUPAC Name
- disodium [(2S,3aR,4R,6R,6aR)-6-{6-[(ethylcarbamoyl)amino]-9H-purin-9-yl}-2-(2-phenylethenyl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methyl phosphate
- SMILES
- [Na+].[Na+].[H][C@]12O[C@@H](O[C@@]1([H])[C@@H](O[C@@H]2COP([O-])([O-])=O)N1C=NC2=C1N=CN=C2NC(=O)NCC)\C=C\C1=CC=CC=C1
- External Links
- ChemSpider
- 9448186
- ChEMBL
- CHEMBL261244
- Predicted Properties
Property Value Source Water Solubility 0.705 mg/mL ALOGPS logP 1.43 ALOGPS logP 0.65 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 1.18 Chemaxon pKa (Strongest Basic) 2.23 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 184.84 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 127.51 m3·mol-1 Chemaxon Polarizability 51.69 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon