Metabolite glucurinated form of rilpivirine (M5)

Name

glucurinated form of rilpivirine (M5)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 522.562
Monoisotopic: 522.22268271

Chemical Formula

C₂₆H₃₀N₆O₆

InChI Key

WSDRZJYCZXKBDL-CLFYSBASSA-N

InChI

InChI=1S/C26H30N6O6/c1-13-11-15(7-9-27)12-14(2)19(13)30-18-8-10-32(26(31-18)29-17-5-3-16(28)4-6-17)24-22(35)20(33)21(34)23(38-24)25(36)37/h3-12,20-24,33-35H,27-28H2,1-2H3,(H,36,37)(H,29,30,31)/b9-7-

IUPAC Name

6-[(4E)-4-({4-[(Z)-2-aminoethenyl]-2,6-dimethylphenyl}imino)-2-[(4-aminophenyl)amino]-1,4-dihydropyrimidin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CC1=CC(\C=C/N)=CC(C)=C1\N=C1/C=CN(C2OC(C(O)C(O)C2O)C(O)=O)C(NC2=CC=C(N)C=C2)=N1

Reactions

Rilpivirine

glucurinated form of rilpivirine (M5)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-0003190000-a0b85f7632a18b6a8f5f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dj-0109880000-06c8a80f9074c32daa7d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0009310000-8f6fb7aa50af6e3d49a7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6t-0109610000-5d13c942c1f2577ec6a9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000t-0209010000-6ecf5f0d9e0f9d11e980
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pds-0779510000-e7793cb6d46fe3accc8d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	217.92668	predicted	DeepCCS 1.0 (2019)
[M+H]+	220.32228	predicted	DeepCCS 1.0 (2019)
[M+Na]+	226.2348	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0704 mg/mL	ALOGPS
logP	1.08	ALOGPS
logP	-0.019	Chemaxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.02	Chemaxon
pKa (Strongest Basic)	8.75	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	199.25 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	144.16 m³·mol^-1	Chemaxon
Polarizability	54.25 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 (M5)

Structure for glucurinated form of rilpivirine (M5)

Collision Cross Sections (CCS)