Diquafosol tetrasodiumProduct ingredient for Diquafosol
- Name
- Diquafosol tetrasodium
- Drug Entry
- Diquafosol
- Accession Number
- DBSALT003066
- Structure
Structure for Diquafosol tetrasodium (DBSALT003066)
- Synonyms
- Diquafosol sodium / Diquafosol tetrasodium
- External IDs
- DE-089 / INS 365 / INS365 / KPY-998
- UNII
- X8T9SBH9LL
- CAS Number
- 211427-08-6
- Weight
- Average: 878.233
Monoisotopic: 877.9216081 - Chemical Formula
- C18H22N4Na4O23P4
- InChI Key
- OWTGMPPCCUSXIP-FNXFGIETSA-J
- InChI
- InChI=1S/C18H26N4O23P4.4Na/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30;;;;/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30);;;;/q;4*+1/p-4/t7-,8-,11-,12-,13-,14-,15-,16-;;;;/m1..../s1
- IUPAC Name
- tetrasodium [(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(oxido)phosphoryl]oxy}(oxido)phosphoryl)oxy]phosphonate
- SMILES
- [Na+].[Na+].[Na+].[Na+].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O
- External Links
- ChemSpider
- 130646
- ChEMBL
- CHEMBL1767408
- Wikipedia
- Diquafosol
- Predicted Properties
Property Value Source Water Solubility 22.1 mg/mL ALOGPS logP 1.25 ALOGPS logP -5.3 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 0.59 Chemaxon pKa (Strongest Basic) -3.8 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 18 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 404.87 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 140.36 m3·mol-1 Chemaxon Polarizability 60.04 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon