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D5D-IN-326 100mg

CAT: 0628-A18688-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A18688-100Size:100 mg
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CAS Number
1236767-85-3

Chemical Information

2-(2,2,3,3,3-pentafluoropropoxy)-3-(4-(2,2,2-trifluoroethoxy)phenyl)-5,7-dihydro-3H-pyrrolo(2,3-d)pyrimidine-4,6-dione

an inhibitor of delta-5 desaturase; structure in ifirst source

CAS Number1236767-85-3
PubChem CID59416313
IUPAC Name2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
Molecular FormulaC17H11F8N3O4
Molecular Weight473.27
XLogP3.4
Topological Polar Surface Area80.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity829
SMILES
C1C2=C(NC1=O)N=C(N(C2=O)C3=CC=C(C=C3)OCC(F)(F)F)OCC(C(F)(F)F)(F)F
InChI
InChI=1S/C17H11F8N3O4/c18-15(19,17(23,24)25)6-32-14-27-12-10(5-11(29)26-12)13(30)28(14)8-1-3-9(4-2-8)31-7-16(20,21)22/h1-4H,5-7H2,(H,26,29)
InChIKey
NGUQGJZXDBRNOL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(2,2,3,3,3-pentafluoropropoxy)-3-(4-(2,2,2-trifluoroethoxy)phenyl)-5,7-dihydro-3H-pyrrolo(2,3-d)pyrimidine-4,6-dione
CAS: 1236767-85-3
CID: 59416313
Formula: C17H11F8N3O4
MW: 473.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight473.27
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Exact Mass473.06218114
Monoisotopic Mass473.06218114
Topological Polar Surface Area80.2 Ų
Heavy Atom Count32
Formal Charge0
Complexity829
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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