Metabolite N-Desmethylritonavir

Name

N-Desmethylritonavir

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 706.918
Monoisotopic: 706.297109992

Chemical Formula

C₃₆H₄₆N₆O₅S₂

InChI Key

SQANVQYLDPEULW-QJANCWQKSA-N

InChI

InChI=1S/C36H46N6O5S2/c1-23(2)32(42-35(45)38-18-28-21-48-34(40-28)24(3)4)33(44)39-27(15-25-11-7-5-8-12-25)17-31(43)30(16-26-13-9-6-10-14-26)41-36(46)47-20-29-19-37-22-49-29/h5-14,19,21-24,27,30-32,43H,15-18,20H2,1-4H3,(H,39,44)(H,41,46)(H2,38,42,45)/t27-,30-,31-,32-/m0/s1

IUPAC Name

(2S)-N-[(2S,4S,5S)-4-hydroxy-5-({hydroxy[(1,3-thiazol-5-yl)methoxy]methylidene}amino)-1,6-diphenylhexan-2-yl]-3-methyl-2-[({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-C-hydroxycarbonimidoyl)amino]butanimidic acid

SMILES

CC(C)[C@H](NC(O)=NCC1=CSC(=N1)C(C)C)C(O)=N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)N=C(O)OCC1=CN=CS1)CC1=CC=CC=C1

Reactions

Ritonavir

N-Desmethylritonavir

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0fr5-9160504000-b28dc81ae7b4896552f6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0780391200-b824e0b77d239fed261c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pbc-0911231000-8225282093cabbaacb14
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0910200000-2d78780d0fb6b2c9c9d9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052r-2802890000-ffb1d985e8ca950e8edb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-5913532000-7b9c8e6dd1be018ddd87
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1550901100-72b3df8aa14f4fd9fad5

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	258.4191289	predicted	DarkChem Lite v0.1.0
[M-H]-	248.41731	predicted	DeepCCS 1.0 (2019)
[M+H]+	258.1074289	predicted	DarkChem Lite v0.1.0
[M+H]+	250.2422	predicted	DeepCCS 1.0 (2019)
[M+Na]+	258.8646289	predicted	DarkChem Lite v0.1.0
[M+Na]+	255.87672	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060896
ChemSpider: 23190244
ChEMBL: CHEMBL317192
ZINC: ZINC000026824305

Predicted Properties

Property	Value	Source
Water Solubility	0.00314 mg/mL	ALOGPS
logP	4.49	ALOGPS
logP	5.51	Chemaxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	2.49	Chemaxon
pKa (Strongest Basic)	6.7	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	165.04 Å²	Chemaxon
Rotatable Bond Count	18	Chemaxon
Refractivity	191.53 m³·mol^-1	Chemaxon
Polarizability	76.11 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 N-Desmethylritonavir

Structure for N-Desmethylritonavir

Collision Cross Sections (CCS)