9-[(2R,3R,4R,5R)-3,4-dihydroxy-3,5-dimethyloxolan-2-yl]-3H-purin-6-one

Details

• Internal ID: d2ac8eee-bd02-48d8-8636-000777200def
• Taxonomy: Nucleosides, nucleotides, and analogues > 5-deoxyribonucleosides
• IUPAC Name: 9-[(2R,3R,4R,5R)-3,4-dihydroxy-3,5-dimethyloxolan-2-yl]-3H-purin-6-one
• InChI: InChI=1S/C11H14N4O4/c1-5-7(16)11(2,18)10(19-5)15-4-14-6-8(15)12-3-13-9(6)17/h3-5,7,10,16,18H,1-2H3,(H,12,13,17)/t5-,7-,10-,11-/m1/s1
• InChI Key: IKXRVYGYRAJYCQ-YRKGHMEHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄N₄O₄
• Molecular Weight: 266.25 g/mol
• Exact Mass: 266.10150494 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -0.85
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8310	83.10%
Caco-2	-	0.8301	83.01%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4345	43.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9103	91.03%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8858	88.58%
P-glycoprotein inhibitior	-	0.9109	91.09%
P-glycoprotein substrate	-	0.7700	77.00%
CYP3A4 substrate	+	0.5117	51.17%
CYP2C9 substrate	-	0.7883	78.83%
CYP2D6 substrate	-	0.8870	88.70%
CYP3A4 inhibition	-	0.8672	86.72%
CYP2C9 inhibition	-	0.8900	89.00%
CYP2C19 inhibition	-	0.8875	88.75%
CYP2D6 inhibition	-	0.9041	90.41%
CYP1A2 inhibition	-	0.8532	85.32%
CYP2C8 inhibition	-	0.9279	92.79%
CYP inhibitory promiscuity	-	0.9414	94.14%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6244	62.44%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9507	95.07%
Skin irritation	-	0.7912	79.12%
Skin corrosion	-	0.9443	94.43%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8660	86.60%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.8842	88.42%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7393	73.93%
Acute Oral Toxicity (c)	III	0.5404	54.04%
Estrogen receptor binding	+	0.5787	57.87%
Androgen receptor binding	+	0.5780	57.80%
Thyroid receptor binding	+	0.5499	54.99%
Glucocorticoid receptor binding	-	0.5510	55.10%
Aromatase binding	+	0.7034	70.34%
PPAR gamma	+	0.6087	60.87%
Honey bee toxicity	-	0.9096	90.96%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.5530	55.30%

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	94.86%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.84%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.01%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	90.80%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.67%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.01%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.88%	94.00%
CHEMBL2581	P07339	Cathepsin D	88.82%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.44%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	85.49%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.56%	85.14%
CHEMBL4208	P20618	Proteasome component C5	83.07%	90.00%
CHEMBL290	Q13370	Phosphodiesterase 3B	80.98%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10038532
• LOTUS: LTS0186415
• wikiData: Q105115003