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PYR-41

CAT: 0127-BUP15362-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP15362-02Size:10 mg
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CAS Number
418805-02-4
Synonyms
PYR41, PYR 41
Purity
=95%
Smiles
CCOC(=O)c1ccc(cc1)N1NC(=O)\C(=C\c2ccc(o2)[N+]([O-])=O)C1=O

Chemical Information

Pyr-41

PYR-41 is an ethyl ester resulting from the formal condensation of the carboxy group of 4-{4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl}benzoic acid with ethanol. It is an irreversible and cell-permeable inhibitor of ubiquitin-activating enzyme E1. It has a role as an EC 6.2.1.45 (E1 ubiquitin-activating enzyme) inhibitor and an antineoplastic agent. It is an ethyl ester, a member of furans, a C-nitro compound, a benzoate ester and a member of pyrazolidines.

CAS Number418805-02-4
PubChem CID5335621
IUPAC Nameethyl 4-[(4Z)-4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
Molecular FormulaC17H13N3O7
Molecular Weight371.3
XLogP2.3
Topological Polar Surface Area135
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity664
SMILES
CCOC(=O)C1=CC=C(C=C1)N2C(=O)/C(=C\C3=CC=C(O3)[N+](=O)[O-])/C(=O)N2
InChI
InChI=1S/C17H13N3O7/c1-2-26-17(23)10-3-5-11(6-4-10)19-16(22)13(15(21)18-19)9-12-7-8-14(27-12)20(24)25/h3-9H,2H2,1H3,(H,18,21)/b13-9-
InChIKey
ARGIPZKQJGFSGQ-LCYFTJDESA-N
Chemical Structure
2D Structure
2D structure of Pyr-41
CAS: 418805-02-4
CID: 5335621
Formula: C17H13N3O7
MW: 371.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight371.3
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass371.07534976
Monoisotopic Mass371.07534976
Topological Polar Surface Area135 Ų
Heavy Atom Count27
Formal Charge0
Complexity664
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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