3-Methyladenine



Compound IDCDAMM00572
Common name3-Methyladenine
IUPAC name3-methyl-7H-purin-6-imine
Molecular formulaC6H7N5

Experimental data

Retention time8.87
Adduct[M+K]+
Actual mz188.033
Theoretical mz188.033
Error2.44
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.3082

Identifiers and class information

Inchi keyFSASIHFSFGAIJM-UHFFFAOYSA-N
SmilesN1=CN=C2C1=C(N=CN2C)N
SuperclassOrganoheterocyclic compounds
ClassImidazopyrimidines

Plant source

  • Piper longum L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)0
    Number of non-conjugated amine groups (#amine)0
    Number of amidine and guanidine groups (#amidine)0
    Number of carboxylic acid groups (#acid)0
    Number of non-conjugated amide groups (#amide)0
    Number of rotatable bonds (#rotor)1
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)-1
    Molecular weight (mol_MW)149.155
    Computed dipole moment(dipole)1.788
    Total solvent accessible surface area (SASA)336.562
    Hydrophobic component of SASA (FOSA)84.516
    Hydrophilic component of SASA (FISA)131.223
    Pie component of the SASA (PISA)120.823
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)517.641
    Number of hydrogen bond donors (donorHB)2
    Number of hydrogen bond acceptors (accptHB)4
    Free energy of solvation of dipole (dip^2/V)0.0061734
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0168078
    Globularity descriptor (glob)0.926373
    Predicted polarizability in cubic angstroms (QPpolrz)15.074
    Predicted hexadecane/gas partition coefficient (QPlogPC16)5.365
    Predicted octanol/gas partition coefficient (QPlogPoct)9.677
    Predicted water/gas partition coefficient (QPlogPw)8.892
    Predicted octanol/water partition coefficient (QPlogPo/w)-0.091
    Predicted aqueous solubility (QPlogS)-1.679
    Conformation-independent predicted aqueous solubility (CIQPlogS)-1.443
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.3
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)564.3
    Predicted brain/blood partition coefficient (QPlogBB)-0.516
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)266.54
    Predicted skin permeability, log Kp (QPlogKp)-3.416
    PM3 calculated ionization potential (IP(ev))8.292
    PM3 calculated electron affinity (EA(eV))0.045
    Number of likely metabolic reactions (#metab)1
    Prediction of binding to human serum albumin (QPlogKhsa)-0.632
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)75.657
    Solvent-accessible surface area of fluorine atoms (SAFluorine)0
    Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
    Van der Waals surface area (PSA)67.081
    Number of nitrogen and oxygen atoms (#NandO)5
    Number of violations of Lipinski’s rule of five (RuleOfFive)0
    Number of violations of Jorgensen’s rule of three (RuleOfThree)0

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source
    O43353RIPK2Serine/threonine-protein kinase RIPK2T92463SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T92463DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]O43353RIPK2
    T92463DI0339Postoperative inflammation[ICD-11: 1A00-CA43]O43353RIPK2

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