Metabolite 12-hydroxynevirapine glucuronide

Name
12-hydroxynevirapine glucuronide
Description
Not Available
Structure
Thumb
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[9.4.0.0³,⁸]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
External Links
Human Metabolome Database
HMDB0060705
ChemSpider
35031769
Predicted Properties
PropertyValueSource
Water Solubility1.45 mg/mLALOGPS
logP-0.58ALOGPS
logP-1.6ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)2.57ChemAxon
pKa (Strongest Basic)4.61ChemAxon
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