Metabolite glucurinated form of rilpivirine (M6)

Name

glucurinated form of rilpivirine (M6)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 538.561
Monoisotopic: 538.21759733

Chemical Formula

C₂₆H₃₀N₆O₇

InChI Key

GNTQJUKYQYDBEU-VURMDHGXSA-N

InChI

InChI=1S/C26H30N6O7/c1-13-10-14(6-8-27)11-15(12-38-25-22(35)20(33)21(34)23(39-25)24(36)37)19(13)31-18-7-9-29-26(32-18)30-17-4-2-16(28)3-5-17/h2-11,20-23,25,33-35H,12,27-28H2,1H3,(H,36,37)(H2,29,30,31,32)/b8-6-

IUPAC Name

6-({5-[(Z)-2-aminoethenyl]-2-({2-[(4-aminophenyl)amino]pyrimidin-4-yl}amino)-3-methylphenyl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CC1=CC(\C=C/N)=CC(COC2OC(C(O)C(O)C2O)C(O)=O)=C1NC1=NC(NC2=CC=C(N)C=C2)=NC=C1

Reactions

Rilpivirine

hydroxilated form of rilpivirine 2 (M2)
- hydroxilated form of rilpivirine 2 (M2)
  
  glucurinated form of rilpivirine (M6)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0009010000-2385d3010dfaa93b014e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03mr-0905050000-6152cad76774a46bdc30
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009020000-52572f4bf130dda7fb80
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f72-1304940000-7865936a560337cafb77
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-003s-0309210000-12c21372e264312289de
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0369010000-20c09b976ff6e8bb57fd

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	218.69115	predicted	DeepCCS 1.0 (2019)
[M+H]+	221.08672	predicted	DeepCCS 1.0 (2019)
[M+Na]+	226.99922	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.267 mg/mL	ALOGPS
logP	2.11	ALOGPS
logP	-1	Chemaxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.92	Chemaxon
pKa (Strongest Basic)	6.34	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	13	Chemaxon
Hydrogen Donor Count	8	Chemaxon
Polar Surface Area	218.33 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	142.11 m³·mol^-1	Chemaxon
Polarizability	55.52 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 glucurinated form of rilpivirine (M6)

Structure for glucurinated form of rilpivirine (M6)

Collision Cross Sections (CCS)