beta-Inosine

Details

• Internal ID: 263c6abb-2c73-4054-9e7d-2840989724bf
• Taxonomy: Nucleosides, nucleotides, and analogues > Purine nucleosides
• IUPAC Name: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• SMILES (Canonical): C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O
• SMILES (Isomeric): C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O
• InChI: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)
• InChI Key: UGQMRVRMYYASKQ-UHFFFAOYSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂N₄O₅
• Molecular Weight: 268.23 g/mol
• Exact Mass: 268.08076950 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: -1.30

Synonyms

• 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
• 25583-08-8
• NSC20262
• MFCD00066770
• NSC-405122
• C10H12N4O5
• .beta.-D-Ribofuranoside, hypoxanthine-9
• NCGC00095787-01
• Hypoxanthine, 9-.beta.-D-ribofuranosyl-
• ST024748
• ChemDiv1_023591
• Arabinofuranosyl-hypoxanthine
• CHEMBL9850
• NCIOpen2_006979
• Oprea1_365621
• MLS002207173
• SCHEMBL10001664
• HMS654A07
• HMS3372C21
• HMS3651L03
• 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]hydropurin-6-one
• BCP29523
• 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-hydropurin-6-one
• NSC100784
• NSC405122
• AKOS001650117
• AKOS005591856
• AKOS015899631
• AKOS021994958
• NSC-100784
• SB67386
• NCGC00095787-02
• NCGC00096119-01
• SMR000677921
• SY005000
• VS-01966
• FT-0627217
• FT-0774785
• A879237
• EN300-18568841
• 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one
• 1,9-Dihydro9-((2S,3S,4R,5S)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purin-6(9H)-one-9-beta-L-ribofuranosyl-6H-purin-6-one
• Hypoxanthine arabinoside;Ara-HX;Hypoxanthine-9-beta-D-Arabinofuranoside;9-(b-D-Arabinofuranosyl)hypoxanthine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.65%	96.09%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	92.94%	88.84%
CHEMBL226	P30542	Adenosine A1 receptor	92.60%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.70%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.63%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.14%	91.11%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	87.90%	80.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.34%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.07%	95.56%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.83%	95.64%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.33%	86.92%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	84.23%	100.00%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	83.79%	95.48%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.61%	97.09%
CHEMBL3589	P55263	Adenosine kinase	80.35%	98.05%

Plants that contains it

• Allium tuberosum
• Capsicum annuum
• Cichorium pumilum
• Reboulia hemisphaerica

Cross-Links

• PubChem: 135402037
• LOTUS: LTS0117891
• wikiData: Q82003661