Metabolite 8-hydroxynevirapine glucuronide

Name

8-hydroxynevirapine glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 458.4214
Monoisotopic: 458.1437637

Chemical Formula

C₂₁H₂₂N₄O₈

InChI Key

IVZWGLRSSHUFTI-WCYOCWRHSA-N

InChI

InChI=1S/C21H22N4O8/c1-8-4-5-22-18-12(8)24-19(29)11-6-10(7-23-17(11)25(18)9-2-3-9)32-21-15(28)13(26)14(27)16(33-21)20(30)31/h4-7,9,13-16,21,26-28H,2-3H2,1H3,(H,24,29)(H,30,31)/t13-,14-,15+,16-,21+/m1/s1

IUPAC Name

(2R,3R,4R,5S,6R)-6-({2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CC1=CC=NC2=C1NC(=O)C1=C(N=CC(O[C@H]3O[C@H]([C@H](O)[C@@H](O)[C@@H]3O)C(O)=O)=C1)N2C1CC1

Reactions

Nevirapine

8-Hydroxynevirapine
- 8-Hydroxynevirapine
  
  8-hydroxynevirapine glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-054o-9118400000-a7a05c6f368a05bcc1a5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0100900000-8724e60493bfcdf0a24d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0059-0920200000-1c28d7d4485b010f400f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-059x-0023900000-672a2132c2a623b03afe
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053r-1594300000-65216be1ec9ed50c5869
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001l-1193100000-bc136f57dd248025a08f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01qi-0094100000-82e2653d1dcd34e520ff

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	215.105462	predicted	DarkChem Lite v0.1.0
[M-H]-	200.70049	predicted	DeepCCS 1.0 (2019)
[M+H]+	213.512162	predicted	DarkChem Lite v0.1.0
[M+H]+	202.52538	predicted	DeepCCS 1.0 (2019)
[M+Na]+	213.114362	predicted	DarkChem Lite v0.1.0
[M+Na]+	208.1312	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061130
ChemSpider: 30778632
ChEBI: 190789
ZINC: ZINC000095618877

Predicted Properties

Property	Value	Source
Water Solubility	3.74 mg/mL	ALOGPS
logP	-0.1	ALOGPS
logP	-0.73	Chemaxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.62	Chemaxon
pKa (Strongest Basic)	3.49	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	174.57 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	111.47 m³·mol^-1	Chemaxon
Polarizability	44.55 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 8-hydroxynevirapine glucuronide

Structure for 8-hydroxynevirapine glucuronide

Collision Cross Sections (CCS)