Deoxyinosine



Compound IDCDAMM01775
Common nameDeoxyinosine
IUPAC name9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Molecular formulaC10H12N4O4

Experimental data

Retention time0.34
Adduct[2M+K]+
Actual mz543.133
Theoretical mz543.135
Error3.61
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.679

Identifiers and class information

Inchi keyVGONTNSXDCQUGY-RRKCRQDMSA-N
SmilesO=C1NC=NC2=C1N=CN2C3OC(CO)C(O)C3
SuperclassNucleosides, nucleotides, and analogues
ClassPurine nucleosides

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)3
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)252.229
Computed dipole moment(dipole)8.317
Total solvent accessible surface area (SASA)462.266
Hydrophobic component of SASA (FOSA)128.929
Hydrophilic component of SASA (FISA)234.83
Pie component of the SASA (PISA)98.507
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)763.724
Number of hydrogen bond donors (donorHB)3
Number of hydrogen bond acceptors (accptHB)10.1
Free energy of solvation of dipole (dip^2/V)0.090577
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0378434
Globularity descriptor (glob)0.874106
Predicted polarizability in cubic angstroms (QPpolrz)23.425
Predicted hexadecane/gas partition coefficient (QPlogPC16)8.309
Predicted octanol/gas partition coefficient (QPlogPoct)18.823
Predicted water/gas partition coefficient (QPlogPw)16.779
Predicted octanol/water partition coefficient (QPlogPo/w)-1.372
Predicted aqueous solubility (QPlogS)-1.778
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.409
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.039
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)58.75
Predicted brain/blood partition coefficient (QPlogBB)-1.666
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)23.109
Predicted skin permeability, log Kp (QPlogKp)-5.212
PM3 calculated ionization potential (IP(ev))8.971
PM3 calculated electron affinity (EA(eV))0.506
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)-0.907
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)50.574
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)124.369
Number of nitrogen and oxygen atoms (#NandO)8
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
P29274ADORA2AAdenosine A2a receptorT77365SEA
P30542ADORA1Adenosine A1 receptorT92072SEA
P04818TYMSThymidylate synthase (by homology)T98397SEA
P0DMS8ADORA3Adenosine A3 receptorT36059SEA
P29275ADORA2BAdenosine A2b receptorT86679SEA
P00491PNPPurine nucleoside phosphorylaseT78198SEA
P04183TK1Thymidine kinase, cytosolicT30081SEA
P06746POLBDNA polymerase beta (by homology)T06958SEA
P26358DNMT1DNA (cytosine-5)-methyltransferase 1 (by homology)T88304SEA
P32320CDACytidine deaminase (by homology)T79027SEA
P00813ADAAdenosine deaminaseT03661SEA
P55263ADKAdenosine kinaseT91661SEA
P04406GAPDHGlyceraldehyde-3-phosphate dehydrogenase liverT39321SEA
Q99808SLC29A1Equilibrative nucleoside transporter 1T13491SEA
P23526AHCYAdenosylhomocysteinaseT68698SEA
P19971TYMPThymidine phosphorylaseT59929SEA
Q8TEK3DOT1LHistone-lysine N-methyltransferase, H3 lysine-79 specificT87686SEA
P55786NPEPPSPuromycin-sensitive aminopeptidaseT15610SEA
P47900P2RY1Purinergic receptor P2Y1T67818SEA
P41231P2RY2Purinergic receptor P2Y2T93515SEA
P63000RAC1Ras-related C3 botulinum toxin substrate 1T88752SEA
Q99873PRMT1Protein-arginine N-methyltransferase 1T16808SEA
Q96KQ7EHMT2Histone-lysine N-methyltransferase, H3 lysine-9 specific 3T53251SEA
P16885PLCG2Phospholipase C-gamma-2T93922SEA
P23919DTYMKThymidylate kinaseT94400SEA
O94759TRPM2Transient receptor potential cation channel subfamily M member 2T78205SEA
O00142TK2Thymidine kinase, mitochondrialT22976SEA
Q9H9B1EHMT1Histone-lysine N-methyltransferase, H3 lysine-9 specific 5T39996SEA
Q9UBC3DNMT3BDNA (cytosine-5)-methyltransferase 3BT65501SEA
Q05823RNASELRNase LT25200SEA
P51575P2RX1P2X purinoceptor 1T69091SEA
P17707AMD1S-adenosylmethionine decarboxylase 1T55922SEA
Q8WTS6SETD7Histone-lysine N-methyltransferase SETD7T73184SEA
P28340POLD1DNA polymerase delta subunit 1T02258SEA
O43463SUV39H1Histone-lysine N-methyltransferase SUV39H1T39519SEA
Q92800EZH1Histone-lysine N-methyltransferase EZH1T17986SEA
Q99571P2RX4P2X purinoceptor 4T60330SEA
Q13304GPR17Uracil nucleotide/cysteinyl leukotriene receptorT33902SEA
Q86Y97KMT5CHistone-lysine N-methyltransferase KMT5CT68490SEA
O95622ADCY5Adenylate cyclase type 5T19531SEA
Q9NZ70TAK1TGF-beta-activated kinase 1T04361SEA
Q9Y4W7PARGPoly(ADP-ribose) glycohydrolaseT66935SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T77365DI0319Orthostatic hypotension[ICD-11: BA21]P29274ADORA2A
T77365DI0331Parkinsonism[ICD-11: 8A00]P29274ADORA2A
T77365DI0359Radionuclide imaging[ICD-11: N.A.]P29274ADORA2A
T92072DI0319Orthostatic hypotension[ICD-11: BA21]P30542ADORA1
T98397DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P04818TYMS
T98397DI0395Stomach cancer[ICD-11: 2B72]P04818TYMS
T36059DI0351Psoriasis[ICD-11: EA90]P0DMS8ADORA3
T36059DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P0DMS8ADORA3
T86679DI0180Herpes simplex infection[ICD-11: 1F00]P29275ADORA2B
T86679DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P29275ADORA2B
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
T30081DI0012Acute myeloid leukaemia[ICD-11: 2A60]P04183TK1
T30081DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]P04183TK1
T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
T88304DI0012Acute myeloid leukaemia[ICD-11: 2A60]P26358DNMT1
T88304DI0284Myelodysplastic syndrome[ICD-11: 2A37]P26358DNMT1
T88304DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P26358DNMT1
T79027DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P32320CDA
T03661DI0016Adaptive immunity immunodeficiency[ICD-11: 4A01]P00813ADA
T03661DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P00813ADA
T03661DI0249Mature B-cell leukaemia[ICD-11: 2A82]P00813ADA
T91661DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P55263ADK
T39321DI0279Muscular atrophy[ICD-11: 8B61]P04406GAPDH
T39321DI0280Muscular dystrophy[ICD-11: 8C70]P04406GAPDH
T13491DI0030Angina pectoris[ICD-11: BA40]Q99808SLC29A1
T59929DI0117Depression[ICD-11: 6A70-6A7Z]P19971TYMP
T87686DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q8TEK3DOT1L
T87686DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]Q8TEK3DOT1L
T87686DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q8TEK3DOT1L
T15610DI0012Acute myeloid leukaemia[ICD-11: 2A60]P55786NPEPPS
T15610DI0284Myelodysplastic syndrome[ICD-11: 2A37]P55786NPEPPS
T93515DI0436Visual system disease[ICD-11: 9E1Z]P41231P2RY2
T88752DI0025Alzheimer disease[ICD-11: 8A20]P63000RAC1
T16808DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q99873PRMT1
T53251DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q96KQ7EHMT2
T53251DI0339Postoperative inflammation[ICD-11: 1A00-CA43]Q96KQ7EHMT2
T53251DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q96KQ7EHMT2
T22976DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]O00142TK2
T39996DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q9H9B1EHMT1
T39996DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9H9B1EHMT1
T65501DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9UBC3DNMT3B
T55922DI0004Acidosis[ICD-11: 5C73]P17707AMD1
T73184DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q8WTS6SETD7
T02258DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P28340POLD1
T17986DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q92800EZH1
T17986DI0238Lung cancer[ICD-11: 2C25]Q92800EZH1
T17986DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]Q92800EZH1
T17986DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q92800EZH1
T17986DI0251Mature T-cell lymphoma[ICD-11: 2A90]Q92800EZH1
T17986DI0361Renal cell carcinoma[ICD-11: 2C90]Q92800EZH1
T17986DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q92800EZH1
T17986DI0423Ureteral cancer[ICD-11: 2C92]Q92800EZH1
T04361DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q9NZ70TAK1

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