Metabolite Arbidol M19 metabolite

Name

Arbidol M19 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 655.51
Monoisotopic: 654.088279

Chemical Formula

C₂₇H₃₁BrN₂O₁₀S

InChI Key

STRPCVZOLDGKFV-WRIHRYRZSA-N

InChI

InChI=1S/C27H31BrN2O10S/c1-4-38-26(36)19-17(12-41(37)13-8-6-5-7-9-13)30(3)16-10-15(28)23(14(11-29-2)18(16)19)39-27-22(33)20(31)21(32)24(40-27)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?,41?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-({2-[(benzenesulfinyl)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)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 M5 metabolite
- Arbidol M5 metabolite
  
  Arbidol M19 metabolite
- Arbidol M5 metabolite
  
  Arbidol M11-2 metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000539000-35be5ff4ac8cd9c24ce7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0902533000-fa3b4217408674394b8f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-0100379000-b17a23578ec1f44d7190
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0200961000-c22ceff0a3e9ecc716eb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06vi-1602192000-ba50de9efc01ebba4df4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fbi-3507891000-c430f9c963594cf42659

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	231.33934	predicted	DeepCCS 1.0 (2019)
[M+H]+	233.16423	predicted	DeepCCS 1.0 (2019)
[M+Na]+	238.77005	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.199 mg/mL	ALOGPS
logP	1.78	ALOGPS
logP	-1.2	Chemaxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.39	Chemaxon
pKa (Strongest Basic)	8.74	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	176.78 Å²	Chemaxon
Rotatable Bond Count	11	Chemaxon
Refractivity	152.61 m³·mol^-1	Chemaxon
Polarizability	62.5 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

Metabolite Arbidol M19 metabolite

Structure for Arbidol M19 metabolite

Collision Cross Sections (CCS)