Metabolite 3-OH-nevirapine

Name

3-OH-nevirapine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

GE9FEC7EE7

CAS number

Not Available

Weight

Average: 282.2973
Monoisotopic: 282.111675712

Chemical Formula

C₁₅H₁₄N₄O₂

InChI Key

DANIONWINZEYME-UHFFFAOYSA-N

InChI

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

IUPAC Name

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

SMILES

[H]N1C2=C(C(O)=C([H])N=C2N(C2=C(C([H])=C([H])C([H])=N2)C1=O)C1([H])C([H])([H])C1([H])[H])C([H])([H])[H]

Reactions

Nevirapine

3-OH-nevirapine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0gwf-0790000000-9cb198d8fa57f176d142
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-0090000000-48d37fb8c88cb69668c6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-fd0eb14b38d383f04fe0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-a73d209bfd9f3baab618
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0adi-0970000000-6f20828d6ee192195932
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00ec-0890000000-5bd7df7611cdd2b6fd7c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-69537d944543e7ad997a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-b15fb56b0ff8439fd138
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0190000000-604b5165fdb1afbf8b23
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-29505819632165c1f5c8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0890000000-7f717906b62c48ba4504
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0690000000-9f72d3c9e1f535f93f9e

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	170.9943913	predicted	DarkChem Lite v0.1.0
[M-H]-	171.0020913	predicted	DarkChem Lite v0.1.0
[M-H]-	170.9943913	predicted	DarkChem Lite v0.1.0
[M-H]-	171.0020913	predicted	DarkChem Lite v0.1.0
[M-H]-	166.46733	predicted	DeepCCS 1.0 (2019)
[M-H]-	166.46733	predicted	DeepCCS 1.0 (2019)
[M+H]+	171.7878913	predicted	DarkChem Lite v0.1.0
[M+H]+	171.9297913	predicted	DarkChem Lite v0.1.0
[M+H]+	171.7878913	predicted	DarkChem Lite v0.1.0
[M+H]+	171.9297913	predicted	DarkChem Lite v0.1.0
[M+H]+	168.82533	predicted	DeepCCS 1.0 (2019)
[M+H]+	168.82533	predicted	DeepCCS 1.0 (2019)
[M+Na]+	171.3952913	predicted	DarkChem Lite v0.1.0
[M+Na]+	171.3529913	predicted	DarkChem Lite v0.1.0
[M+Na]+	171.3952913	predicted	DarkChem Lite v0.1.0
[M+Na]+	171.3529913	predicted	DarkChem Lite v0.1.0
[M+Na]+	175.51216	predicted	DeepCCS 1.0 (2019)
[M+Na]+	175.51216	predicted	DeepCCS 1.0 (2019)

External Links

ChEBI: 174697

Predicted Properties

Property	Value	Source
Water Solubility	0.343 mg/mL	ALOGPS
logP	1.46	ALOGPS
logP	2.57	Chemaxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	4.29	Chemaxon
pKa (Strongest Basic)	3.42	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	80.22 m³·mol^-1	Chemaxon
Polarizability	28.89 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 3-OH-nevirapine

Structure for 3-OH-nevirapine

Collision Cross Sections (CCS)