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RO6889678

CAT: 0931-T9054-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T9054-02Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1578153-27-1
Target
HBV, Cytochromes P450
Related Pathways
Microbiology/Virology, Metabolism
Purity
0.9872
Bioactivity
RO6889678 is HBV inhibitor with a complex ADME profile.
Smiles
COC(=O)C1=C(NC(=N[C@H]1C2=C(C=C(C=C2)F)Cl)C3=NC=CS3)CN4CCOC[C@H]4C(=O)O
Molecular Formula
C21H20ClFN4O5S
Molecular Weight
494.92
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CAS Number1578153-27-1
PubChem CID89996234
IUPAC Name(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
Molecular FormulaC21H20ClFN4O5S
Molecular Weight494.9
XLogP-0.5
Topological Polar Surface Area142
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity830
SMILES
COC(=O)C1=C(NC(=N[C@H]1C2=C(C=C(C=C2)F)Cl)C3=NC=CS3)CN4CCOC[C@H]4C(=O)O
InChI
InChI=1S/C21H20ClFN4O5S/c1-31-21(30)16-14(9-27-5-6-32-10-15(27)20(28)29)25-18(19-24-4-7-33-19)26-17(16)12-3-2-11(23)8-13(12)22/h2-4,7-8,15,17H,5-6,9-10H2,1H3,(H,25,26)(H,28,29)/t15-,17-/m0/s1
InChIKey
QJLRUAVQNXTCMO-RDJZCZTQSA-N
Chemical Structure
2D Structure
2D structure of (3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CAS: 1578153-27-1
CID: 89996234
Formula: C21H20ClFN4O5S
MW: 494.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight494.9
XLogP3-0.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass494.0826968
Monoisotopic Mass494.0826968
Topological Polar Surface Area142 Ų
Heavy Atom Count33
Formal Charge0
Complexity830
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS3847007-01RO6889678
A22490-50RO6889678 50mg
A22490-25RO6889678 25mg
A22490-1RO6889678 1mg
A22490-100RO6889678 100mg
A22490-10RO6889678 10mg
A22490-5RO6889678 5mg
A22490-2RO6889678 2mg
A22490-10mM-DRO6889678 10mM * 1mL in DMSO

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