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Pimodivir tosylate

CAT: 0013-GTR19209782-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209782-01Size:25 mg
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Description
Pimodivir tosylate
CAS Number
1777814-27-3
Smiles
Cc1ccc (cc1) S (O) (=O) =O.OC (=O) [C@H]1C2CCC (CC2) [C@@H]1Nc1nc (ncc1F) -c1c[nH]c2ncc (F) cc12
Molecular Formula
C27H27F2N5O5S
Molecular Weight
571.6
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Pimodivir tosylate
CAS Number1777814-27-3
PubChem CID91799335
IUPAC Name(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;4-methylbenzenesulfonic acid
Molecular FormulaC27H27F2N5O5S
Molecular Weight571.6
Topological Polar Surface Area167
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count40
Formal Charge0
Complexity826
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.C1CC2CCC1[C@@H]([C@H]2NC3=NC(=NC=C3F)C4=CNC5=C4C=C(C=N5)F)C(=O)O
InChI
InChI=1S/C20H19F2N5O2.C7H8O3S/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29;1-6-2-4-7(5-3-6)11(8,9)10/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27);2-5H,1H3,(H,8,9,10)/t9?,10?,15-,16-;/m0./s1
InChIKey
WUNFARYORPRLSH-PTZRGWEZSA-N
Chemical Structure
2D Structure
2D structure of Pimodivir tosylate
CAS: 1777814-27-3
CID: 91799335
Formula: C27H27F2N5O5S
MW: 571.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight571.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass571.17009648
Monoisotopic Mass571.17009648
Topological Polar Surface Area167 Ų
Heavy Atom Count40
Formal Charge0
Complexity826
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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