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BMS-561390

CAT: 0931-T26851-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T26851-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
214287-99-7
Target
Others, HIV Protease, Reverse Transcriptase
Related Pathways
Microbiology/Virology, Others, Proteases/Proteasome
Bioactivity
BMS-561390, a reverse transcriptase inhibitor, is used potentially for the treatment of HIV infection.
Smiles
C(=C/C1CC1)\[C@@]2([C@](F)(F)F)C=3C(NC(=O)N2)=CC=C(Cl)C3
Molecular Formula
C14H12ClF3N2O
Molecular Weight
316.71
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Dpc 083

structure in first source

CAS Number214287-99-7
PubChem CID5327770
IUPAC Name(4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Molecular FormulaC14H12ClF3N2O
Molecular Weight316.70
XLogP3.7
Topological Polar Surface Area41.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity464
SMILES
C1CC1/C=C/[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)N2)C(F)(F)F
InChI
InChI=1S/C14H12ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H2,19,20,21)/b6-5+/t13-/m0/s1
InChIKey
UXDWYQAXEGVSPS-GFUIURDCSA-N
Chemical Structure
2D Structure
2D structure of Dpc 083
CAS: 214287-99-7
CID: 5327770
Formula: C14H12ClF3N2O
MW: 316.70
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight316.70
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass316.0590252
Monoisotopic Mass316.0590252
Topological Polar Surface Area41.1 Ų
Heavy Atom Count21
Formal Charge0
Complexity464
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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