Metabolite 12-hydroxynevirapine glucuronide

Name
12-hydroxynevirapine glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 458.4214
Monoisotopic: 458.1437637
Chemical Formula
C21H22N4O8
InChI Key
UVZMQJUCOZEMQZ-RDPCRGLVSA-N
InChI
InChI=1S/C21H22N4O8/c1-8-4-6-23-18-12(8)24-19(9-3-2-5-22-17(9)25(18)10-7-11(10)26)33-21-15(29)13(27)14(28)16(32-21)20(30)31/h2-6,10-11,13-16,21,26-29H,7H2,1H3,(H,30,31)/t10?,11?,13-,14-,15+,16-,21?/m0/s1
IUPAC Name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[2-(2-hydroxycyclopropyl)-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaen-10-yl]oxy}oxane-2-carboxylic acid
SMILES
CC1=C2N=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C3=C(N=CC=C3)N(C3CC3O)C2=NC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-054o-9316800000-d96dd4aace090a4e7ee9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-0450900000-1c581e07dc23b9b45840
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a59-0190800000-46436d9bc0822307b7d5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-06r6-0112900000-2402a4da6f95faf584a1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-06si-0494500000-32e0827d4202c446da7c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090200000-2ed4f65201cd5adcec36
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-0091100000-cc2672eb2fee3fae4503
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-216.438862
predicted
DarkChem Lite v0.1.0
[M-H]-209.48262
predicted
DeepCCS 1.0 (2019)
[M+H]+216.843562
predicted
DarkChem Lite v0.1.0
[M+H]+211.37802
predicted
DeepCCS 1.0 (2019)
[M+Na]+216.415862
predicted
DarkChem Lite v0.1.0
[M+Na]+217.00233
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060705
ChemSpider
35031769
Predicted Properties
PropertyValueSource
Water Solubility1.45 mg/mLALOGPS
logP-0.58ALOGPS
logP-0.47Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)2.88Chemaxon
pKa (Strongest Basic)2.22Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area178.06 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity111.84 m3·mol-1Chemaxon
Polarizability44.08 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon