Xanthine



Compound IDCDAMM00032
Common nameXanthine
IUPAC name3,7-dihydropurine-2,6-dione
Molecular formulaC5H4N4O2

Experimental data

Retention time9.11
Adduct[M+H]+
Actual mz153.041
Theoretical mz153.041
Error0.65
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.3668

Identifiers and class information

Inchi keyLRFVTYWOQMYALW-UHFFFAOYSA-N
SmilesC1=NC2=C(N1)C(=O)NC(=O)N2
SuperclassOrganoheterocyclic compounds
ClassImidazopyrimidines

Pharmacokinetic properties

Number of descriptor values(#stars)5
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)0
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)152.112
Computed dipole moment(dipole)5.297
Total solvent accessible surface area (SASA)292.942
Hydrophobic component of SASA (FOSA)0
Hydrophilic component of SASA (FISA)221.767
Pie component of the SASA (PISA)71.176
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)445.571
Number of hydrogen bond donors (donorHB)3
Number of hydrogen bond acceptors (accptHB)5
Free energy of solvation of dipole (dip^2/V)0.0629792
Index of cohesive interaction in solids (ACxDN^.5/SA)0.029563
Globularity descriptor (glob)0.963076
Predicted polarizability in cubic angstroms (QPpolrz)12.357
Predicted hexadecane/gas partition coefficient (QPlogPC16)5.509
Predicted octanol/gas partition coefficient (QPlogPoct)11.962
Predicted water/gas partition coefficient (QPlogPw)11.735
Predicted octanol/water partition coefficient (QPlogPo/w)-1.863
Predicted aqueous solubility (QPlogS)-2.909
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.303
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.469
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)78.142
Predicted brain/blood partition coefficient (QPlogBB)-1.031
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)31.455
Predicted skin permeability, log Kp (QPlogKp)-5.356
PM3 calculated ionization potential (IP(ev))9.308
PM3 calculated electron affinity (EA(eV))0.634
Number of likely metabolic reactions (#metab)0
Prediction of binding to human serum albumin (QPlogKhsa)-0.698
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)49.916
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)115.496
Number of nitrogen and oxygen atoms (#NandO)6
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
Q9Y2T3GDAGuanine deaminaseT92460SEA
P00491PNPPurine nucleoside phosphorylaseT78198SEA
P19971TYMPThymidine phosphorylaseT59929SEA
P47989XDHXanthine dehydrogenaseT40954SEA
Q12882DPYDDihydropyrimidine dehydrogenaseT75890SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T78198DI0120Diabetes mellitus[ICD-11: 5A10]P00491PNP
T78198DI0167Gout[ICD-11: FA25]P00491PNP
T78198DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P00491PNP
T78198DI0283Mycosis fungoides[ICD-11: 2B01]P00491PNP
T78198DI0351Psoriasis[ICD-11: EA90]P00491PNP
T59929DI0117Depression[ICD-11: 6A70-6A7Z]P19971TYMP
T40954DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]P47989XDH
T40954DI0266Mineral deficiency[ICD-11: 5B5K]P47989XDH
T75890DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q12882DPYD

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