Guanine



Compound IDCDAMM00031
Common nameGuanine
IUPAC name2-amino-1,7-dihydropurin-6-one
Molecular formulaC5H5N5O

Experimental data

Retention time6.85
Adduct[M+H]+
Actual mz152.057
Theoretical mz152.057
Error2.1
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score8.5948

Identifiers and class information

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

Pharmacokinetic properties

Number of descriptor values(#stars)3
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)-2
Molecular weight (mol_MW)151.127
Computed dipole moment(dipole)9.281
Total solvent accessible surface area (SASA)313.765
Hydrophobic component of SASA (FOSA)0
Hydrophilic component of SASA (FISA)231.751
Pie component of the SASA (PISA)82.014
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)470.18
Number of hydrogen bond donors (donorHB)4
Number of hydrogen bond acceptors (accptHB)5.5
Free energy of solvation of dipole (dip^2/V)0.183198
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0350581
Globularity descriptor (glob)0.931974
Predicted polarizability in cubic angstroms (QPpolrz)12.804
Predicted hexadecane/gas partition coefficient (QPlogPC16)5.788
Predicted octanol/gas partition coefficient (QPlogPoct)15.474
Predicted water/gas partition coefficient (QPlogPw)13.664
Predicted octanol/water partition coefficient (QPlogPo/w)-0.96
Predicted aqueous solubility (QPlogS)-1.733
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.233
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.024
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)62.836
Predicted brain/blood partition coefficient (QPlogBB)-1.276
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)24.852
Predicted skin permeability, log Kp (QPlogKp)-5.406
PM3 calculated ionization potential (IP(ev))8.593
PM3 calculated electron affinity (EA(eV))-0.01
Number of likely metabolic reactions (#metab)0
Prediction of binding to human serum albumin (QPlogKhsa)-0.749
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)53.507
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)109.674
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
P04818TYMSThymidylate synthase (by homology)T98397SEA
Q9Y2T3GDAGuanine deaminaseT92460SEA
P00491PNPPurine nucleoside phosphorylaseT78198SEA
P47989XDHXanthine dehydrogenaseT40954SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T98397DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P04818TYMS
T98397DI0395Stomach cancer[ICD-11: 2B72]P04818TYMS
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
T40954DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]P47989XDH
T40954DI0266Mineral deficiency[ICD-11: 5B5K]P47989XDH

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