Metabolite Hydroxyitraconazole
- Name
- Hydroxyitraconazole
- Description
- Not Available
- Structure
Structure for Hydroxyitraconazole
- Synonyms
- 3H-1,2,4-TRIAZOL-3-ONE, 4-(4-(4-(4-(((2R,4S)-2-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)-1-PIPERAZINYL)PHENYL)-2,4-DIHYDRO-2-(2-HYDROXY-1-METHYLPROPYL)-, REL-
- External IDs
- R-63373
- UNII
- 0X2BAV045O
- CAS number
- 207970-87-4
- Weight
- Average: 721.64
Monoisotopic: 720.2342218 - Chemical Formula
- C35H38Cl2N8O5
- InChI Key
- ISJVOEOJQLKSJU-SQWDFJLRSA-N
- InChI
- InChI=1S/C35H38Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31,46H,13-16,18-20H2,1-2H3/t24?,25?,31-,35-/m1/s1
- IUPAC Name
- 4-{4-[4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-1-(3-hydroxybutan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
- SMILES
- CC(O)C(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@@H]2CO[C@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Human Metabolome Database
- HMDB0061035
- ChemSpider
- 52083593
- Predicted Properties
Property Value Source logP 6.16 Chemaxon pKa (Strongest Acidic) 14.83 Chemaxon pKa (Strongest Basic) 3.91 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 121.02 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 201.84 m3·mol-1 Chemaxon Polarizability 75.45 Å3 Chemaxon Number of Rings 7 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon