Metabolite hydroxilated form of dolutegravir (M3)

Name

hydroxilated form of dolutegravir (M3)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 435.384
Monoisotopic: 435.12419167

Chemical Formula

C₂₀H₁₉F₂N₃O₆

InChI Key

GRMHRNOGJRCGHF-UHFFFAOYSA-N

InChI

InChI=1S/C20H19F2N3O6/c1-9-4-5-31-14-8-24-7-12(16(26)17(27)15(24)20(30)25(9)14)19(29)23-18(28)11-3-2-10(21)6-13(11)22/h2-3,6-7,9,14,18,27-28H,4-5,8H2,1H3,(H,23,29)

IUPAC Name

N-[(2,4-difluorophenyl)(hydroxy)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-13-carboxamide

SMILES

CC1CCOC2CN3C=C(C(=O)NC(O)C4=CC=C(F)C=C4F)C(=O)C(O)=C3C(=O)N12

Reactions

Dolutegravir

hydroxilated form of dolutegravir (M3)
- hydroxilated form of dolutegravir (M3)
  
  2,4- difluorobenzaldehyde (M5 dolutegravir) and hydrolized form of dolutegravir (M1)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0030900000-58668c66679bc305cd23
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01rx-0190500000-3d8992f6ae25bd1b70e9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004u-0490800000-3cb3639a34310107b8e1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kg-6193700000-b0be12f395ebb29a7e09
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056s-0290100000-a3efb49adc8369eccfdd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006w-6393400000-20fb4f365a8ee41e2f0d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	193.71901	predicted	DeepCCS 1.0 (2019)
[M+H]+	196.07704	predicted	DeepCCS 1.0 (2019)
[M+Na]+	202.67192	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.319 mg/mL	ALOGPS
logP	0.67	ALOGPS
logP	0.74	Chemaxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.98	Chemaxon
pKa (Strongest Basic)	-0.58	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	119.41 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	103.8 m³·mol^-1	Chemaxon
Polarizability	40.98 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite hydroxilated form of dolutegravir (M3)

Structure for hydroxilated form of dolutegravir (M3)

Collision Cross Sections (CCS)