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CB 3731

CAT: 0013-GTR19195207-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195207-01Size:25 mg
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Description
CB 3731 is a fluorine-19 NMR probe for investigating thymidylate synthase complexes. It is utilized in structural biology and enzymology research to study binary and ternary complex formation in vitro, aiding drug discovery efforts targeting this enzyme.
CAS Number
80015-07-2
Field of Research
Cell Biology, Molecular Biology
Smiles
O=C1C=2C (=CC=C (CN (CCF) C3=CC=C (C (N[C@@H] (CCC (O) =O) C (O) =O) =O) C=C3) C2) NC (N) =N1
Molecular Formula
C23H24FN5O6
Molecular Weight
485.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CB 3731

used in fluorine-19 nuclear magnetic resonance studies of binary & ternary complexes of thymidylate synthase

CAS Number80015-07-2
PubChem CID135618601
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-(2-fluoroethyl)amino]benzoyl]amino]pentanedioic acid
Molecular FormulaC23H24FN5O6
Molecular Weight485.5
XLogP0.8
Topological Polar Surface Area174
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count35
Formal Charge0
Complexity831
SMILES
C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(CCF)CC2=CC3=C(C=C2)N=C(NC3=O)N
InChI
InChI=1S/C23H24FN5O6/c24-9-10-29(12-13-1-6-17-16(11-13)21(33)28-23(25)27-17)15-4-2-14(3-5-15)20(32)26-18(22(34)35)7-8-19(30)31/h1-6,11,18H,7-10,12H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t18-/m0/s1
InChIKey
QUHSPLVBAACUQP-SFHVURJKSA-N
Chemical Structure
2D Structure
2D structure of CB 3731
CAS: 80015-07-2
CID: 135618601
Formula: C23H24FN5O6
MW: 485.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight485.5
XLogP30.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass485.17106166
Monoisotopic Mass485.17106166
Topological Polar Surface Area174 Ų
Heavy Atom Count35
Formal Charge0
Complexity831
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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