TNP - ≥97%(HPLC) , CAS No.519178-28-0

CAS: 519178-28-0 Cat. No.: T287805 Formula: C₂₀H₁₆F₃N₇O₂ Molecular Weight: 443.38 EC Number: 684-348-4 PubChem CID: 16760513

GRADE & PURITY ≥97%(HPLC)

Synonyms

(1-Hydroxy-3-(methyl(pentyl)amino)propane-1,1-diyl)diphosphonic acid monosodium salt | CCG-221372 | AKOS024457890 | N6-[(4-nitrophenyl)methyl]-N2-[[3-(trifluoromethyl)phenyl]methyl]-9H-Purine-2,6-diamine | TNP | DTXSID60587903 | SCHEMBL14235423 | AKOS0407

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(1-Hydroxy-3-(methyl(pentyl)amino)propane-1,1-diyl)diphosphonic acid monosodium salt | CCG-221372 | AKOS024457890 | N6-[(4-nitrophenyl)methyl]-N2-[[3-(trifluoromethyl)phenyl]methyl]-9H-Purine-2,6-diamine | TNP | DTXSID60587903 | SCHEMBL14235423 | AKOS0407

Specifications & Purity

≥97%(HPLC)

Biochemical and Physiological Mechanisms

Reversible inositol hexakisphosphate kinase (IP6K) inhibitor (IC50= 0.47μM for inhibition of InsP7formation). Also inhibits inositol 1,4,5-trisphosphate 3-kinase (IP3K) (IC50= 10.2μM). Binds to the ATP binding site of IP3K (Ki= 4.3μM).TNP is a potent and

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%(HPLC)

Names and Identifiers

Pubchem Sid

528767421

Canonical Smiles

C1=CC(=CC(=C1)C(F)(F)F)CNC2=NC3=C(C(=N2)NCC4=CC=C(C=C4)[N+](=O)[O-])NC=N3

IUPAC Name

6-N-[(4-nitrophenyl)methyl]-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine

InChIKey

DDSBPUYZPWNNGH-UHFFFAOYSA-N

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)

Isomeric SMILES

C1=CC(=CC(=C1)C(F)(F)F)CNC2=NC3=C(C(=N2)NCC4=CC=C(C=C4)[N+](=O)[O-])NC=N3

WGK Germany

3

PubChem CID

16760513

Molecular Weight

443.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 6-aminopurines
          • Level6 6-alkylaminopurines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: 6-aminopurines
• Direct Parent: 6-alkylaminopurines
• Alternative Parents: Trifluoromethylbenzenes Nitrobenzenes Benzylamines Nitroaromatic compounds Aminopyrimidines and derivatives Imidolactams Imidazoles Heteroaromatic compounds Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic salts Organic oxides Amines Hydrocarbon derivatives Alkyl fluorides Organic zwitterions Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-alkylaminopurine - Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Benzylamine - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Azole - Imidazole - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic salt - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organonitrogen compound - Alkyl halide - Organic oxide - Organic oxygen compound - Alkyl fluoride - Organic nitrogen compound - Amine - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)

Discover Target: AKT1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CDK1 Tchem Cyclin-dependent kinase 1/cyclin B1 (1887 Activities)

Discover Target: CDK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

IP6K1 Tbio Inositol hexakisphosphate kinase 1 (80 Activities)

Discover Target: IP6K1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Akt1 RAC-alpha serine/threonine-protein kinase (147 Activities)

Discover Target: Akt1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ip6k2 Inositol hexakisphosphate kinase 2 (3 Activities)

Discover Target: Ip6k2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 44.34, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 11.08, Max Conc. mM: 25
• Sensitivity: light sensitive
• Molecular Weight: 443.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 443.132 Da
• Monoisotopic Mass: 443.132 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 627.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1