BR-007 sodiumProduct ingredient for BR-007
- Name
- BR-007 sodium
- Drug Entry
- BR-007
- Accession Number
- DBSALT003448
- Structure
Structure for BR-007 sodium (DBSALT003448)
- Synonyms
- (Sodium (1-hydroxy-4-(((2-((4-(2-(pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethoxy)carbonyl)amino)butane-1,1-diyl)bis(hydrogen phosphonate) / BR 007 sodium / BR007 sodium / Sodium (1-hydroxy-4-(((2-((4-(2-(pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethoxy)carbonyl)amino)butane-1,1-diyl)bis(hydrogen phosphonate)
- UNII
- UK2SRR5EMV
- CAS Number
- Not Available
- Weight
- Average: 691.481
Monoisotopic: 691.11850471 - Chemical Formula
- C27H29N5Na2O10P2
- InChI Key
- IKEUSVFBVRJGMG-UHFFFAOYSA-L
- InChI
- InChI=1S/C27H31N5O10P2.2Na/c33-26(30-12-4-10-27(34,43(35,36)37)44(38,39)40)42-16-15-41-18-7-8-19-20(9-13-29-22(19)17-18)24-23-6-3-14-32(23)31-25(24)21-5-1-2-11-28-21;;/h1-2,5,7-9,11,13,17,34H,3-4,6,10,12,14-16H2,(H,30,33)(H2,35,36,37)(H2,38,39,40);;/q;2*+1/p-2
- IUPAC Name
- disodium hydrogen [1-hydrogen phosphonato-1-hydroxy-4-({[2-({4-[2-(pyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-7-yl}oxy)ethoxy]carbonyl}amino)butyl]phosphonate
- SMILES
- [Na+].[Na+].OC(CCCNC(=O)OCCOC1=CC2=C(C=C1)C(=CC=N2)C1=C2CCCN2N=C1C1=CC=CC=N1)(P(O)([O-])=O)P(O)([O-])=O
- External Links
- Not Available
- Predicted Properties
Property Value Source logP -3.6 Chemaxon pKa (Strongest Acidic) 0.69 Chemaxon pKa (Strongest Basic) 4.74 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 232.11 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 164.89 m3·mol-1 Chemaxon Polarizability 62.17 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon