Metabolite Arbidol M21 metabolite
- Name
- Arbidol M21 metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 671.51
Monoisotopic: 670.083194 - Chemical Formula
- C27H31BrN2O11S
- InChI Key
- QTAWPHMXQVYOJG-FLYGTJDFSA-N
- InChI
- InChI=1S/C27H31BrN2O11S/c1-4-39-26(36)19-17(12-42(37,38)13-8-6-5-7-9-13)30(3)16-10-15(28)23(14(11-29-2)18(16)19)40-27-22(33)20(31)21(32)24(41-27)25(34)35/h5-10,20-22,24,27,29,31-33H,4,11-12H2,1-3H3,(H,34,35)/t20-,21-,22+,24-,27?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-({2-[(benzenesulfonyl)methyl]-6-bromo-3-(ethoxycarbonyl)-1-methyl-4-[(methylamino)methyl]-1H-indol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CCOC(=O)C1=C(CS(=O)(=O)C2=CC=CC=C2)N(C)C2=CC(Br)=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(CNC)=C12
- Reactions
- Umifenovir Arbidol M7 metabolite
- Arbidol M7 metabolite Arbidol M21 metabolite
- Arbidol M7 metabolite Arbidol M15 metabolite
- Umifenovir Arbidol M7 metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 231.49646 predictedDeepCCS 1.0 (2019) [M+H]+ 233.32135 predictedDeepCCS 1.0 (2019) [M+Na]+ 238.92717 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.157 mg/mL ALOGPS logP 0.97 ALOGPS logP -1.1 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 2.38 Chemaxon pKa (Strongest Basic) 8.73 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 193.85 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 151.68 m3·mol-1 Chemaxon Polarizability 62.95 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