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UCF 101

CAT: 0607-C4437-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0607-C4437-25Size:25 mg
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Description
inhibitor of the proteolytic activity of Omi/HtrA2
CAS Number
313649-08-0
Product Name Alternative
dihydro-5-[[5-(2-nitrophenyl)-2-furanyl]methylene]-1,3-diphenyl-2-thioxo-4,6(1H,5H)-pyrimidinedione
Field of Research
Proteases Serine Protease
Purity
0.98
Form
A crystalline solid
Solubility
≤5mg/ml in DMSO;20mg/ml in dimethyl formamide
Smiles
S=C(N(C1=CC=CC=C1)C(/C2=C\C3=CC=C(C4=CC=CC=C4[N+]([O-])=O)O3)=O)N(C5=CC=CC=C5)C2=O
Molecular Formula
C27H17N3O5S
Molecular Weight
495.5
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

High Temperature Requirement A2 Inhibitor I
CAS Number313649-08-0
PubChem CID1102771
IUPAC Name5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Molecular FormulaC27H17N3O5S
Molecular Weight495.5
XLogP5.6
Topological Polar Surface Area132
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count36
Formal Charge0
Complexity864
SMILES
C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)C4=CC=CC=C4[N+](=O)[O-])C(=O)N(C2=S)C5=CC=CC=C5
InChI
InChI=1S/C27H17N3O5S/c31-25-22(17-20-15-16-24(35-20)21-13-7-8-14-23(21)30(33)34)26(32)29(19-11-5-2-6-12-19)27(36)28(25)18-9-3-1-4-10-18/h1-17H
InChIKey
NVNSXBXKNMWKEJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of High Temperature Requirement A2 Inhibitor I
CAS: 313649-08-0
CID: 1102771
Formula: C27H17N3O5S
MW: 495.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight495.5
XLogP35.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass495.08889182
Monoisotopic Mass495.08889182
Topological Polar Surface Area132 Ų
Heavy Atom Count36
Formal Charge0
Complexity864
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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