Metabolite Arbidol M17-2 metabolite

Name

Arbidol M17-2 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 639.51
Monoisotopic: 638.093365

Chemical Formula

C₂₇H₃₁BrN₂O₉S

InChI Key

PVWFCVJLHOJQFZ-FLYGTJDFSA-N

InChI

InChI=1S/C27H31BrN2O9S/c1-4-37-26(36)19-17(12-40-13-8-6-5-7-9-13)30(3)16-10-15(28)23(14(11-29-2)18(16)19)38-27-22(33)20(31)21(32)24(39-27)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-{[6-bromo-3-(ethoxycarbonyl)-1-methyl-4-[(methylamino)methyl]-2-[(phenylsulfanyl)methyl]-1H-indol-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CCOC(=O)C1=C(CSC2=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 M3-2 metabolite
- Arbidol M3-2 metabolite
  
  Arbidol M17-2 metabolite
- Arbidol M3-2 metabolite
  
  Arbidol M9-2 metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fad-0002893000-e682cc11fd685b240592
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fc9-0001972000-68a2827c714181681c6e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00g0-0000496000-5811760af321bbd049b8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0300791000-2e8cf9483193494793f5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-023a-0209280000-a685cde7cd47d9869dd7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gvt-3602291000-8a0b983e3a217b67fb03

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	227.78831	predicted	DeepCCS 1.0 (2019)
[M+H]+	229.6132	predicted	DeepCCS 1.0 (2019)
[M+Na]+	235.21902	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0317 mg/mL	ALOGPS
logP	2.6	ALOGPS
logP	0.27	Chemaxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.39	Chemaxon
pKa (Strongest Basic)	8.76	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	159.71 Å²	Chemaxon
Rotatable Bond Count	11	Chemaxon
Refractivity	151.13 m³·mol^-1	Chemaxon
Polarizability	61.77 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 M17-2 metabolite

Structure for Arbidol M17-2 metabolite

Collision Cross Sections (CCS)