Posaconazole Impurity A
Basic information
- CAS
171228-51-6- Standard SMILES
CC[C@@H]([C@@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O- InChIKey
RAGOYPUPXAKGKH-YUVGKPJTNA-N- Molecular formula
- C37H42F2N8O4
- Average molar mass
- 700.8 g/mol
- Monoisotopic mass
- 700.32970817
Names & identifiers
- Preferred name
- Posaconazole Impurity A
- IUPAC
- 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
- English name
- Posaconazole Impurity 17
- Molecular formula
- C37H42F2N8O4
- Molecular weight
- 700.79
Names & synonyms
171228-51-6Posaconazole Impurity A4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-1-((2R,3S)-2-hydroxypentan-3-yl)-1H-1,2,4-triazol-5(4H)-one4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-Triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-((2R,3S)-2-hydroxypentan-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-onePosaconazole derivative2XDV9AC5AHPOSACONAZOLE, (2R)-CHEMBL371938SCHEMBL16984830Posaconazole Impurity 17(R,R,R,S)4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-onePosacozole Impurity 17
Show more names
Posaconazole 2R-Epimer(3S,5S,2R,3S)-posaconazolePosaconazole Impurity(R,R,S,R)Posaconazole Impurity 21(D-cis:2R,3S)Posaconazole Diastereoisomer - (R,R,S,R)Posaconazole Diastereoisomer 4 (R,R,S,R)
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 12
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,170
Physicochemical properties
- Boiling point
- 850.7 · 850.7±75.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 14.72 · 14.72±0.20(Predicted)
- InChIKey
- RAGOYPUPXAKGKH-YUVGKPJTNA-N
- SMILES
- C(N1N=CN=C1)[C@@]1(C2C=CC(F)=CC=2F)OC[C@@H](COC2C=CC(N3CCN(C4C=CC(N5C=NN([C@@H](CC)[C@H](O)C)C5=O)=CC=4)CC3)=CC=2)C1 |&1:6,17,36,39,r|
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Compound notes
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