Metabolite 2-hydroxynevirapine glucuronide

Name
2-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
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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000f-9206300000-a731eb8b28fd64f65f0f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bt9-0000900000-f5e62e3dc1efe4534069
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-053r-0290400000-ee13e41d41387a287070
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-074l-0014900000-fd62c7297275221d6528
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0540-1195700000-1bf21153322e948279a9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0193100000-497a7dbc0f6a8793a76e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0193100000-ae0499cf0b98e8dfc126
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[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)
Human Metabolome Database
HMDB0060720
ChemSpider
30778582
ZINC
ZINC000095618614
Predicted Properties
PropertyValueSource
Water Solubility1.39 mg/mLALOGPS
logP-0.08ALOGPS
logP1.28Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)2.77Chemaxon
pKa (Strongest Basic)1.69Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area178.06 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity112.54 m3·mol-1Chemaxon
Polarizability44.93 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon