Metabolite 2-hydroxynevirapine glucuronide

Name

2-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

RNMZKTLILDCQOC-KUSYAZKWSA-N

InChI

InChI=1S/C21H22N4O8/c1-8-7-11(32-21-15(28)13(26)14(27)16(33-21)20(30)31)23-18-12(8)24-19(29)10-3-2-6-22-17(10)25(18)9-4-5-9/h2-3,6-7,9,13-16,21,26-28H,4-5H2,1H3,(H,24,29)(H,30,31)/t13-,14-,15+,16-,21+/m0/s1

IUPAC Name

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

SMILES

CC1=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=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	splash10-000f-9206300000-a731eb8b28fd64f65f0f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bt9-0000900000-f5e62e3dc1efe4534069
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053r-0290400000-ee13e41d41387a287070
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-074l-0014900000-fd62c7297275221d6528
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0540-1195700000-1bf21153322e948279a9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0193100000-497a7dbc0f6a8793a76e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0193100000-ae0499cf0b98e8dfc126

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	222.028762	predicted	DarkChem Lite v0.1.0
[M-H]-	195.75784	predicted	DeepCCS 1.0 (2019)
[M+H]+	223.662562	predicted	DarkChem Lite v0.1.0
[M+H]+	197.58272	predicted	DeepCCS 1.0 (2019)
[M+Na]+	223.236362	predicted	DarkChem Lite v0.1.0
[M+Na]+	203.18857	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060720
ChemSpider: 30778582
ZINC: ZINC000095618614

Predicted Properties

Property	Value	Source
Water Solubility	1.39 mg/mL	ALOGPS
logP	-0.08	ALOGPS
logP	1.28	Chemaxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.77	Chemaxon
pKa (Strongest Basic)	1.69	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	178.06 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	112.54 m³·mol^-1	Chemaxon
Polarizability	44.93 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 2-hydroxynevirapine glucuronide

Structure for 2-hydroxynevirapine glucuronide

Collision Cross Sections (CCS)