Metabolite 2-Hydroxynevirapine

Name

2-Hydroxynevirapine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 282.2973
Monoisotopic: 282.111675712

Chemical Formula

C₁₅H₁₄N₄O₂

InChI Key

LFZSOJABLBVGRJ-UHFFFAOYSA-N

InChI

InChI=1S/C15H14N4O2/c1-8-7-11(20)17-14-12(8)18-15(21)10-3-2-6-16-13(10)19(14)9-4-5-9/h2-3,6-7,9H,4-5H2,1H3,(H,17,20)(H,18,21)

IUPAC Name

2-cyclopropyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-5,10-diol

SMILES

CC1=CC(O)=NC2=C1N=C(O)C1=C(N=CC=C1)N2C1CC1

Reactions

Nevirapine

2-Hydroxynevirapine
- 2-Hydroxynevirapine
  
  2-hydroxynevirapine glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0gyx-1890000000-d6054af1eebe72c5c4b6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-798715752a4a3c339a05
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-f157ba39f1f9e1d7055f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-bcc3147a7fe79d13581f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-2063123693619e509314
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01vo-3590000000-e8804974bf508f4f4010
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05ec-1980000000-8d84cb68735fab1014a1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-f157ba39f1f9e1d7055f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-c4e2abbac4b535b21dd9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-49a54a06024a7053850e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-48001ffc06e5e8d465bb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0059-1690000000-71f18643be1b39d3f4c2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1590000000-9a06bafe55c6cc0782ec

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	172.0264913	predicted	DarkChem Lite v0.1.0
[M-H]-	172.1450913	predicted	DarkChem Lite v0.1.0
[M-H]-	172.0264913	predicted	DarkChem Lite v0.1.0
[M-H]-	172.1450913	predicted	DarkChem Lite v0.1.0
[M-H]-	174.15282	predicted	DeepCCS 1.0 (2019)
[M-H]-	174.15282	predicted	DeepCCS 1.0 (2019)
[M+H]+	173.0179913	predicted	DarkChem Lite v0.1.0
[M+H]+	172.9492913	predicted	DarkChem Lite v0.1.0
[M+H]+	173.0179913	predicted	DarkChem Lite v0.1.0
[M+H]+	172.9492913	predicted	DarkChem Lite v0.1.0
[M+H]+	176.51082	predicted	DeepCCS 1.0 (2019)
[M+H]+	176.51082	predicted	DeepCCS 1.0 (2019)
[M+Na]+	172.7986913	predicted	DarkChem Lite v0.1.0
[M+Na]+	172.7730913	predicted	DarkChem Lite v0.1.0
[M+Na]+	172.7986913	predicted	DarkChem Lite v0.1.0
[M+Na]+	172.7730913	predicted	DarkChem Lite v0.1.0
[M+Na]+	182.63042	predicted	DeepCCS 1.0 (2019)
[M+Na]+	182.63042	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0013912
ChemSpider: 9025755
ChEMBL: CHEMBL4644621
ZINC: ZINC000022060952

Predicted Properties

Property	Value	Source
Water Solubility	0.339 mg/mL	ALOGPS
logP	1.71	ALOGPS
logP	3.51	Chemaxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	4.24	Chemaxon
pKa (Strongest Basic)	1.65	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	81.84 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	80.53 m³·mol^-1	Chemaxon
Polarizability	28.99 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 2-Hydroxynevirapine

Structure for 2-Hydroxynevirapine

Collision Cross Sections (CCS)