Metabolite Arbidol M13-1 metabolite
- Name
- Arbidol M13-1 metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 561.382
Monoisotopic: 560.100558 - Chemical Formula
- C22H29BrN2O10
- InChI Key
- CZDWPMXXEJFQNI-YJWQPPLTSA-N
- InChI
- InChI=1S/C22H29BrN2O10/c1-5-33-21(32)14-12(8-26)25(4)11-6-10(23)18(9(13(11)14)7-24(2)3)34-22-17(29)15(27)16(28)19(35-22)20(30)31/h6,15-17,19,22,26-29H,5,7-8H2,1-4H3,(H,30,31)/t15-,16-,17+,19-,22?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-({6-bromo-4-[(dimethylamino)methyl]-3-(ethoxycarbonyl)-2-(hydroxymethyl)-1-methyl-1H-indol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CCOC(=O)C1=C(CO)N(C)C2=CC(Br)=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(CN(C)C)=C12
- Reactions
- Umifenovir Arbidol M1 metabolite
- Arbidol M1 metabolite Arbidol M4 metabolite
- Arbidol M1 metabolite Arbidol M13-1 metabolite
- Arbidol M1 metabolite Arbidol M13-2 metabolite
- Umifenovir Arbidol M1 metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 218.02342 predictedDeepCCS 1.0 (2019) [M+H]+ 219.84831 predictedDeepCCS 1.0 (2019) [M+Na]+ 225.5893 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.17 mg/mL ALOGPS logP 0.36 ALOGPS logP -2.5 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 2.34 Chemaxon pKa (Strongest Basic) 8.01 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 171.15 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 125.67 m3·mol-1 Chemaxon Polarizability 52.19 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon