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TNP

CAT: 0931-T4487-02Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-T4487-02Size:1 mL - 10 mM (in DMSO)
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
519178-28-0
Target
Others
Related Pathways
Others
Purity
0.9969
Bioactivity
TNP (IP3K Inhibitor) is a cell-permeable inhibitor of IP6K1 and IP3K, with IC 50 values of 0.55 μM and 10.2 μM for IP6K1 and IP3K, respectively. TNP binds to the ATP-binding sites of both enzymes [1].
Smiles
[O-][N+](=O)c1ccc(CNc2nc(NCc3cccc(c3)C(F)(F)F)nc3[nH]cnc23)cc1
Molecular Formula
C20H16F3N7O2
Molecular Weight
443.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N6-(4-Nitrobenzyl)-N2-[3-(trifluoromethyl)benzyl]-3H-purine-2,6-diamine
CAS Number519178-28-0
PubChem CID16760513
IUPAC Name6-N-[(4-nitrophenyl)methyl]-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
Molecular FormulaC20H16F3N7O2
Molecular Weight443.4
XLogP4.4
Topological Polar Surface Area124
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity627
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CNC2=NC3=C(C(=N2)NCC4=CC=C(C=C4)[N+](=O)[O-])NC=N3
InChI
InChI=1S/C20H16F3N7O2/c21-20(22,23)14-3-1-2-13(8-14)10-25-19-28-17(16-18(29-19)27-11-26-16)24-9-12-4-6-15(7-5-12)30(31)32/h1-8,11H,9-10H2,(H3,24,25,26,27,28,29)
InChIKey
DDSBPUYZPWNNGH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N6-(4-Nitrobenzyl)-N2-[3-(trifluoromethyl)benzyl]-3H-purine-2,6-diamine
CAS: 519178-28-0
CID: 16760513
Formula: C20H16F3N7O2
MW: 443.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight443.4
XLogP34.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass443.13175726
Monoisotopic Mass443.13175726
Topological Polar Surface Area124 Ų
Heavy Atom Count32
Formal Charge0
Complexity627
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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